Np mrd loader

Showing NP-Card for nudicaulin VIII (NP0031684)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-06-19 22:41:58 UTC
Updated at2021-06-30 00:00:25 UTC
NP-MRD IDNP0031684
Secondary Accession NumbersNone
Natural Product Identification
Common Namenudicaulin VIII
Provided ByJEOL DatabaseJEOL Logo
Description(11S)-3-[[6-O-(Carboxyacetyl)-beta-D-glucopyranosyl]oxy]-12-[[2-O-beta-D-glucopyranosyl-6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy]-13-(4-hydroxyphenyl)-11H-6,11beta-etheno[1]benzopyrano[2,3-b]indole-1-ol belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one. nudicaulin VIII is found in Papaver nudicaule. nudicaulin VIII was first documented in 2006 (Schliemann, W., et al.). Based on a literature review very few articles have been published on (11S)-3-[[6-O-(Carboxyacetyl)-beta-D-glucopyranosyl]oxy]-12-[[2-O-beta-D-glucopyranosyl-6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy]-13-(4-hydroxyphenyl)-11H-6,11beta-etheno[1]benzopyrano[2,3-b]indole-1-ol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0031684 (nudicaulin VIII)


  Mrv1652306202100423D          

123131  0  0  0  0            999 V2000
    1.1302   -3.7259    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -4.5094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -4.0911   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -5.9914    0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -6.5148    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -6.4943    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -6.9689   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -7.3934   -0.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2300   -6.1746   -0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -5.5575   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.3326   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -3.7671   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.9768   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.3501   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -2.5032   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -2.8528   -2.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.2860   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.9458   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7795   -3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.2317   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7792   -5.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.1950   -5.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1032   -6.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.0781   -6.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2740   -7.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.4823   -7.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    3.5508   -6.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3416   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.0326   -4.8448 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1015    2.1058   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.4020   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.0433   -2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    5.2754   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    5.8593   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    7.0341   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    5.2494   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    4.0184   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9520   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.8359   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.8314   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4491    1.9836    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.8699    1.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0430    3.2673    1.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9825    4.0544    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    5.3956    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    6.0060    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    6.0159    2.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4012    5.6395    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    6.3056    4.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.4889    3.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.8061    0.9003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5640    0.7097    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5505    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6346   -1.5493    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.4786    0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4079   -0.5725    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.8146    0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5711    0.4093    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.0234    1.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726    1.6849    2.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7391    2.7890    1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0586    2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7156    0.3953    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4001    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8505   -2.2438    2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.6904    1.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0906    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.3104   -3.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3039   -4.5872   -1.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563   -3.3624   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -5.3085   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9458   -5.6851    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -6.5649    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -7.1684    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -3.0953   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -6.4775   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -6.2569    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -7.9789    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -8.0579   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -5.4584    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.6053   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -4.3057   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -3.7952   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.5036   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.1523   -7.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    2.2646   -8.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.3960   -7.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    4.4967   -6.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.5850   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    5.7691   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    7.1631   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    5.7111   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.5404   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.9136   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.5787    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    3.2427    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.7057    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    5.7550    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    7.1066    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    3.9859    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.9959   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.4444    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.8958    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -1.3971    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.3435   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.3820   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.8342    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9894    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0907    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.4367    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.1818    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -0.3009    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.6361    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -3.1186    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5162    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -3.2403    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.7543   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -5.1898   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.9188   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -4.6406    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478   -4.8701   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -7.2920   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -7.1833    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
 73  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 73 74  1  0  0  0  0
 71 72  1  0  0  0  0
 69 70  1  0  0  0  0
 41 40  1  0  0  0  0
  8  7  1  0  0  0  0
 17 15  1  0  0  0  0
 51 52  1  0  0  0  0
 15 14  2  0  0  0  0
 53 54  1  0  0  0  0
 14 13  1  0  0  0  0
 55 56  1  0  0  0  0
 13 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 43 44  1  0  0  0  0
 18 20  1  0  0  0  0
 17 68  1  0  0  0  0
 68 22  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 44 45  1  0  0  0  0
 60 61  1  0  0  0  0
 45 47  1  0  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 21  1  0  0  0  0
 57 66  1  0  0  0  0
 47 48  1  0  0  0  0
 28 23  2  0  0  0  0
 66 64  1  0  0  0  0
 23 24  1  0  0  0  0
 48 50  1  0  0  0  0
 24 25  2  0  0  0  0
 64 62  1  0  0  0  0
 25 26  1  0  0  0  0
 45 46  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 12  1  0  0  0  0
 62 59  1  0  0  0  0
 15 16  1  0  0  0  0
 48 49  2  0  0  0  0
 68 38  1  0  0  0  0
 59 58  1  0  0  0  0
 38 30  2  0  0  0  0
 30 29  1  0  0  0  0
 58 57  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 62 63  1  0  0  0  0
 32 33  1  0  0  0  0
 64 65  1  0  0  0  0
 33 34  2  0  0  0  0
 66 67  1  0  0  0  0
 34 36  1  0  0  0  0
 40 55  1  0  0  0  0
 36 37  2  0  0  0  0
 37 31  1  0  0  0  0
 55 53  1  0  0  0  0
 34 35  1  0  0  0  0
 53 51  1  0  0  0  0
  7  5  1  0  0  0  0
 51 42  1  0  0  0  0
  5  4  1  0  0  0  0
 42 41  1  0  0  0  0
  4  2  1  0  0  0  0
 11 69  1  0  0  0  0
  2  3  1  0  0  0  0
 69 71  1  0  0  0  0
  5  6  2  0  0  0  0
 71 73  1  0  0  0  0
  2  1  2  0  0  0  0
 38 39  1  0  0  0  0
 59 60  1  0  0  0  0
 57 56  1  0  0  0  0
 42 43  1  0  0  0  0
 40 39  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 57106  1  6  0  0  0
 62111  1  1  0  0  0
 63112  1  0  0  0  0
 64113  1  6  0  0  0
 65114  1  0  0  0  0
 66115  1  1  0  0  0
 67116  1  0  0  0  0
 60108  1  0  0  0  0
 60109  1  0  0  0  0
 59107  1  6  0  0  0
 61110  1  0  0  0  0
 40 94  1  6  0  0  0
 51101  1  6  0  0  0
 52102  1  0  0  0  0
 53103  1  1  0  0  0
 54104  1  0  0  0  0
 55105  1  6  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 42 95  1  1  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 50100  1  0  0  0  0
 11 81  1  1  0  0  0
 73122  1  6  0  0  0
 74123  1  0  0  0  0
 71120  1  1  0  0  0
 72121  1  0  0  0  0
 69118  1  6  0  0  0
 70119  1  0  0  0  0
  8 78  1  0  0  0  0
  8 79  1  0  0  0  0
  9 80  1  1  0  0  0
 14 82  1  0  0  0  0
 19 84  1  0  0  0  0
 68117  1  6  0  0  0
 24 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 16 83  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 35 91  1  0  0  0  0
  4 76  1  0  0  0  0
  4 77  1  0  0  0  0
  3 75  1  0  0  0  0
M  END
Download

3D MOL for NP0031684 (nudicaulin VIII)

     RDKit          3D

123131  0  0  0  0  0  0  0  0999 V2000
    1.1302   -3.7259    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -4.5094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -4.0911   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -5.9914    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -6.5148    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -6.4943    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -6.9689   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -7.3934   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -6.1746   -0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -5.5575   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.3326   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -3.7671   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.9768   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.3501   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -2.5032   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -2.8528   -2.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.2860   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.9458   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7795   -3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.2317   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7792   -5.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.1950   -5.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1032   -6.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.0781   -6.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2740   -7.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.4823   -7.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    3.5508   -6.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3416   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.0326   -4.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.1058   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.4020   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.0433   -2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    5.2754   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    5.8593   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    7.0341   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    5.2494   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    4.0184   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9520   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.8359   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.8314   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4491    1.9836    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.8699    1.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0430    3.2673    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    4.0544    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    5.3956    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    6.0060    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    6.0159    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    5.6395    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    6.3056    4.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.4889    3.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.8061    0.9003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5640    0.7097    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5505    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6346   -1.5493    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.4786    0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4079   -0.5725    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.8146    0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5711    0.4093    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.0234    1.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726    1.6849    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    2.7890    1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0586    2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7156    0.3953    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4001    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8505   -2.2438    2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.6904    1.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0906    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.3104   -3.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3039   -4.5872   -1.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563   -3.3624   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -5.3085   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9458   -5.6851    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -6.5649    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -7.1684    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -3.0953   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -6.4775   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -6.2569    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -7.9789    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -8.0579   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -5.4584    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.6053   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -4.3057   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -3.7952   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.5036   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.1523   -7.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    2.2646   -8.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.3960   -7.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    4.4967   -6.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.5850   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    5.7691   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    7.1631   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    5.7111   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.5404   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.9136   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.5787    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    3.2427    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.7057    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    5.7550    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    7.1066    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    3.9859    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.9959   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.4444    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.8958    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -1.3971    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.3435   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.3820   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.8342    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9894    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0907    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.4367    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.1818    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -0.3009    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.6361    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -3.1186    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5162    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -3.2403    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.7543   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -5.1898   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.9188   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -4.6406    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478   -4.8701   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -7.2920   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -7.1833    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
 73  9  1  0
  9 10  1  0
 10 11  1  0
 73 74  1  0
 71 72  1  0
 69 70  1  0
 41 40  1  0
  8  7  1  0
 17 15  1  0
 51 52  1  0
 15 14  2  0
 53 54  1  0
 14 13  1  0
 55 56  1  0
 13 19  2  0
 19 18  1  0
 18 17  2  0
 43 44  1  0
 18 20  1  0
 17 68  1  0
 68 22  1  0
 21 20  1  0
 21 22  2  0
 44 45  1  0
 60 61  1  0
 45 47  1  0
 22 23  1  0
 28 29  1  0
 29 21  1  0
 57 66  1  0
 47 48  1  0
 28 23  2  0
 66 64  1  0
 23 24  1  0
 48 50  1  0
 24 25  2  0
 64 62  1  0
 25 26  1  0
 45 46  2  0
 26 27  2  0
 27 28  1  0
 13 12  1  0
 62 59  1  0
 15 16  1  0
 48 49  2  0
 68 38  1  0
 59 58  1  0
 38 30  2  0
 30 29  1  0
 58 57  1  0
 30 31  1  0
 31 32  2  0
 62 63  1  0
 32 33  1  0
 64 65  1  0
 33 34  2  0
 66 67  1  0
 34 36  1  0
 40 55  1  0
 36 37  2  0
 37 31  1  0
 55 53  1  0
 34 35  1  0
 53 51  1  0
  7  5  1  0
 51 42  1  0
  5  4  1  0
 42 41  1  0
  4  2  1  0
 11 69  1  0
  2  3  1  0
 69 71  1  0
  5  6  2  0
 71 73  1  0
  2  1  2  0
 38 39  1  0
 59 60  1  0
 57 56  1  0
 42 43  1  0
 40 39  1  0
 11 12  1  0
  9  8  1  0
 57106  1  6
 62111  1  1
 63112  1  0
 64113  1  6
 65114  1  0
 66115  1  1
 67116  1  0
 60108  1  0
 60109  1  0
 59107  1  6
 61110  1  0
 40 94  1  6
 51101  1  6
 52102  1  0
 53103  1  1
 54104  1  0
 55105  1  6
 43 96  1  0
 43 97  1  0
 42 95  1  1
 47 98  1  0
 47 99  1  0
 50100  1  0
 11 81  1  1
 73122  1  6
 74123  1  0
 71120  1  1
 72121  1  0
 69118  1  6
 70119  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  1
 14 82  1  0
 19 84  1  0
 68117  1  6
 24 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 16 83  1  0
 32 89  1  0
 33 90  1  0
 36 92  1  0
 37 93  1  0
 35 91  1  0
  4 76  1  0
  4 77  1  0
  3 75  1  0
M  END
Download

3D SDF for NP0031684 (nudicaulin VIII)


  Mrv1652306202100423D          

123131  0  0  0  0            999 V2000
    1.1302   -3.7259    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -4.5094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -4.0911   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -5.9914    0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6446   -6.5148    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -6.4943    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -6.9689   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -7.3934   -0.0952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2300   -6.1746   -0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -5.5575   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.3326   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -3.7671   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.9768   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.3501   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -2.5032   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -2.8528   -2.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.2860   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.9458   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7795   -3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.2317   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7792   -5.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.1950   -5.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1032   -6.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.0781   -6.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2740   -7.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.4823   -7.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    3.5508   -6.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3416   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.0326   -4.8448 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1015    2.1058   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.4020   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.0433   -2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    5.2754   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    5.8593   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    7.0341   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    5.2494   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    4.0184   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9520   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.8359   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.8314   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4491    1.9836    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.8699    1.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0430    3.2673    1.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9825    4.0544    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    5.3956    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    6.0060    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    6.0159    2.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4012    5.6395    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    6.3056    4.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.4889    3.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.8061    0.9003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5640    0.7097    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5505    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6346   -1.5493    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.4786    0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4079   -0.5725    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.8146    0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5711    0.4093    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.0234    1.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726    1.6849    2.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7391    2.7890    1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0586    2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7156    0.3953    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4001    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8505   -2.2438    2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.6904    1.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0906    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.3104   -3.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3039   -4.5872   -1.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563   -3.3624   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -5.3085   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9458   -5.6851    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -6.5649    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -7.1684    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -3.0953   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -6.4775   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -6.2569    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -7.9789    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -8.0579   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -5.4584    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.6053   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -4.3057   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -3.7952   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.5036   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.1523   -7.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    2.2646   -8.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.3960   -7.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    4.4967   -6.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.5850   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    5.7691   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    7.1631   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    5.7111   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.5404   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.9136   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.5787    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    3.2427    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.7057    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    5.7550    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    7.1066    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    3.9859    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.9959   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.4444    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.8958    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -1.3971    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.3435   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.3820   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.8342    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9894    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0907    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.4367    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.1818    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -0.3009    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.6361    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -3.1186    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5162    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -3.2403    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.7543   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -5.1898   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.9188   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -4.6406    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478   -4.8701   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -7.2920   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -7.1833    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
 73  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 73 74  1  0  0  0  0
 71 72  1  0  0  0  0
 69 70  1  0  0  0  0
 41 40  1  0  0  0  0
  8  7  1  0  0  0  0
 17 15  1  0  0  0  0
 51 52  1  0  0  0  0
 15 14  2  0  0  0  0
 53 54  1  0  0  0  0
 14 13  1  0  0  0  0
 55 56  1  0  0  0  0
 13 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 43 44  1  0  0  0  0
 18 20  1  0  0  0  0
 17 68  1  0  0  0  0
 68 22  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 44 45  1  0  0  0  0
 60 61  1  0  0  0  0
 45 47  1  0  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 21  1  0  0  0  0
 57 66  1  0  0  0  0
 47 48  1  0  0  0  0
 28 23  2  0  0  0  0
 66 64  1  0  0  0  0
 23 24  1  0  0  0  0
 48 50  1  0  0  0  0
 24 25  2  0  0  0  0
 64 62  1  0  0  0  0
 25 26  1  0  0  0  0
 45 46  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 12  1  0  0  0  0
 62 59  1  0  0  0  0
 15 16  1  0  0  0  0
 48 49  2  0  0  0  0
 68 38  1  0  0  0  0
 59 58  1  0  0  0  0
 38 30  2  0  0  0  0
 30 29  1  0  0  0  0
 58 57  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 62 63  1  0  0  0  0
 32 33  1  0  0  0  0
 64 65  1  0  0  0  0
 33 34  2  0  0  0  0
 66 67  1  0  0  0  0
 34 36  1  0  0  0  0
 40 55  1  0  0  0  0
 36 37  2  0  0  0  0
 37 31  1  0  0  0  0
 55 53  1  0  0  0  0
 34 35  1  0  0  0  0
 53 51  1  0  0  0  0
  7  5  1  0  0  0  0
 51 42  1  0  0  0  0
  5  4  1  0  0  0  0
 42 41  1  0  0  0  0
  4  2  1  0  0  0  0
 11 69  1  0  0  0  0
  2  3  1  0  0  0  0
 69 71  1  0  0  0  0
  5  6  2  0  0  0  0
 71 73  1  0  0  0  0
  2  1  2  0  0  0  0
 38 39  1  0  0  0  0
 59 60  1  0  0  0  0
 57 56  1  0  0  0  0
 42 43  1  0  0  0  0
 40 39  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 57106  1  6  0  0  0
 62111  1  1  0  0  0
 63112  1  0  0  0  0
 64113  1  6  0  0  0
 65114  1  0  0  0  0
 66115  1  1  0  0  0
 67116  1  0  0  0  0
 60108  1  0  0  0  0
 60109  1  0  0  0  0
 59107  1  6  0  0  0
 61110  1  0  0  0  0
 40 94  1  6  0  0  0
 51101  1  6  0  0  0
 52102  1  0  0  0  0
 53103  1  1  0  0  0
 54104  1  0  0  0  0
 55105  1  6  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 42 95  1  1  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 50100  1  0  0  0  0
 11 81  1  1  0  0  0
 73122  1  6  0  0  0
 74123  1  0  0  0  0
 71120  1  1  0  0  0
 72121  1  0  0  0  0
 69118  1  6  0  0  0
 70119  1  0  0  0  0
  8 78  1  0  0  0  0
  8 79  1  0  0  0  0
  9 80  1  1  0  0  0
 14 82  1  0  0  0  0
 19 84  1  0  0  0  0
 68117  1  6  0  0  0
 24 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  1  0  0  0  0
 16 83  1  0  0  0  0
 32 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 92  1  0  0  0  0
 37 93  1  0  0  0  0
 35 91  1  0  0  0  0
  4 76  1  0  0  0  0
  4 77  1  0  0  0  0
  3 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C3=C(C(O[H])=C2[H])[C@@]2([H])C4=C(O3)N(C3=C4C([H])=C([H])C([H])=C3[H])C(C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H49NO26/c49-13-23-34(58)37(61)41(65)46(70-23)74-43-39(63)36(60)25(15-67-29(57)12-27(54)55)72-47(43)73-42-32-30-19-3-1-2-4-20(19)48(33(42)16-5-7-17(50)8-6-16)44(30)69-22-10-18(9-21(51)31(22)32)68-45-40(64)38(62)35(59)24(71-45)14-66-28(56)11-26(52)53/h1-10,23-25,32,34-41,43,45-47,49-51,58-65H,11-15H2,(H,52,53)(H,54,55)/t23-,24-,25-,32-,34-,35-,36-,37+,38+,39+,40-,41-,43-,45-,46+,47+/m1/s1

> <INCHI_KEY>
ACNVWEXHFGSSOB-GLYRLMLOSA-N

> <FORMULA>
C47H49NO26

> <MOLECULAR_WEIGHT>
1043.89

> <EXACT_MASS>
1043.254280702

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
97.9169323140622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[(11S)-10-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.0^{2,7}.0^{8,19}.0^{12,17}]nonadeca-1(19),2(7),3,5,9,12(17),13,15-octaen-15-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-2.063547305333332

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.740491075591069

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1328352997609206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789657145236125

> <JCHEM_POLAR_SURFACE_AREA>
419.2700000000001

> <JCHEM_REFRACTIVITY>
235.68190000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[(11S)-10-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.0^{2,7}.0^{8,19}.0^{12,17}]nonadeca-1(19),2(7),3,5,9,12(17),13,15-octaen-15-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0031684 (nudicaulin VIII)

     RDKit          3D

123131  0  0  0  0  0  0  0  0999 V2000
    1.1302   -3.7259    0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -4.5094    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -4.0911   -0.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -5.9914    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -6.5148    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -6.4943    2.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -6.9689   -0.2022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -7.3934   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300   -6.1746   -0.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0650   -5.5575   -1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.3326   -1.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6559   -3.7671   -2.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.9768   -3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -3.3501   -2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -2.5032   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -2.8528   -2.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.2860   -3.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.9458   -4.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.7795   -3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.2317   -4.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.7792   -5.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    0.1950   -5.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.1032   -6.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.0781   -6.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2740   -7.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    3.4823   -7.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    3.5508   -6.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.3416   -5.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    2.0326   -4.8448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    2.1058   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.4020   -2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.0433   -2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    5.2754   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    5.8593   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    7.0341   -0.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    5.2494   -1.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    4.0184   -2.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452    0.9520   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    0.8359   -1.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    0.8314   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4491    1.9836    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.8699    1.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0430    3.2673    1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825    4.0544    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    5.3956    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    6.0060    1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    6.0159    2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    5.6395    3.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    6.3056    4.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    4.4889    3.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128    0.8061    0.9003 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5640    0.7097    1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.5505    0.8779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6346   -1.5493    0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.4786    0.1721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4079   -0.5725    1.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.8146    0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5711    0.4093    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    1.0234    1.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726    1.6849    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    2.7890    1.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3944    0.0586    2.0533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7156    0.3953    1.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.4001    1.6842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8505   -2.2438    2.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.6904    1.7520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0906    1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.3104   -3.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3039   -4.5872   -1.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563   -3.3624   -1.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -5.3085   -0.0756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9458   -5.6851    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -6.5649    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9062   -7.1684    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -3.0953   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -6.4775   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -6.2569    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -7.9789    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -8.0579   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -5.4584    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -3.6053   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -4.3057   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -3.7952   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -1.5036   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068    0.1523   -7.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    2.2646   -8.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    4.3960   -7.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    4.4967   -6.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.5850   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    5.7691   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    7.1631   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    5.7111   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    3.5404   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.9136   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.5787    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    3.2427    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.7057    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    5.7550    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    7.1066    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    3.9859    3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.9959   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    1.4444    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.8958    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5117   -1.3971    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -1.3435   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -1.3820   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    1.8342    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.9894    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.0907    3.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.4367    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4279    0.1818    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3034   -0.3009    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.6361    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -3.1186    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.5162    2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -3.2403    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.7543   -3.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -5.1898   -2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -2.9188   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -4.6406    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478   -4.8701   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -7.2920   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -7.1833    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
 73  9  1  0
  9 10  1  0
 10 11  1  0
 73 74  1  0
 71 72  1  0
 69 70  1  0
 41 40  1  0
  8  7  1  0
 17 15  1  0
 51 52  1  0
 15 14  2  0
 53 54  1  0
 14 13  1  0
 55 56  1  0
 13 19  2  0
 19 18  1  0
 18 17  2  0
 43 44  1  0
 18 20  1  0
 17 68  1  0
 68 22  1  0
 21 20  1  0
 21 22  2  0
 44 45  1  0
 60 61  1  0
 45 47  1  0
 22 23  1  0
 28 29  1  0
 29 21  1  0
 57 66  1  0
 47 48  1  0
 28 23  2  0
 66 64  1  0
 23 24  1  0
 48 50  1  0
 24 25  2  0
 64 62  1  0
 25 26  1  0
 45 46  2  0
 26 27  2  0
 27 28  1  0
 13 12  1  0
 62 59  1  0
 15 16  1  0
 48 49  2  0
 68 38  1  0
 59 58  1  0
 38 30  2  0
 30 29  1  0
 58 57  1  0
 30 31  1  0
 31 32  2  0
 62 63  1  0
 32 33  1  0
 64 65  1  0
 33 34  2  0
 66 67  1  0
 34 36  1  0
 40 55  1  0
 36 37  2  0
 37 31  1  0
 55 53  1  0
 34 35  1  0
 53 51  1  0
  7  5  1  0
 51 42  1  0
  5  4  1  0
 42 41  1  0
  4  2  1  0
 11 69  1  0
  2  3  1  0
 69 71  1  0
  5  6  2  0
 71 73  1  0
  2  1  2  0
 38 39  1  0
 59 60  1  0
 57 56  1  0
 42 43  1  0
 40 39  1  0
 11 12  1  0
  9  8  1  0
 57106  1  6
 62111  1  1
 63112  1  0
 64113  1  6
 65114  1  0
 66115  1  1
 67116  1  0
 60108  1  0
 60109  1  0
 59107  1  6
 61110  1  0
 40 94  1  6
 51101  1  6
 52102  1  0
 53103  1  1
 54104  1  0
 55105  1  6
 43 96  1  0
 43 97  1  0
 42 95  1  1
 47 98  1  0
 47 99  1  0
 50100  1  0
 11 81  1  1
 73122  1  6
 74123  1  0
 71120  1  1
 72121  1  0
 69118  1  6
 70119  1  0
  8 78  1  0
  8 79  1  0
  9 80  1  1
 14 82  1  0
 19 84  1  0
 68117  1  6
 24 85  1  0
 25 86  1  0
 26 87  1  0
 27 88  1  0
 16 83  1  0
 32 89  1  0
 33 90  1  0
 36 92  1  0
 37 93  1  0
 35 91  1  0
  4 76  1  0
  4 77  1  0
  3 75  1  0
M  END
Download

PDB for NP0031684 (nudicaulin VIII)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       1.130  -3.726   0.785  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.021  -4.509   0.494  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.178  -4.091  -0.060  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.018  -5.991   0.679  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.645  -6.515   0.949  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.105  -6.494   2.046  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.077  -6.969  -0.202  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.301  -7.393  -0.095  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.230  -6.175  -0.170  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.065  -5.558  -1.463  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.793  -4.333  -1.579  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.656  -3.767  -2.896  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.555  -2.977  -3.081  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.259  -3.350  -2.706  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.818  -2.503  -2.982  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.085  -2.853  -2.615  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.625  -1.286  -3.632  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.695  -0.946  -4.032  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.774  -1.780  -3.761  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.941   0.232  -4.732  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.144   0.779  -5.302  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.424   0.195  -5.311  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.175   1.103  -6.122  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.361   1.078  -6.868  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.809   2.274  -7.447  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.137   3.482  -7.231  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.003   3.551  -6.415  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.545   2.342  -5.888  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.642   2.033  -4.845  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.101   2.106  -3.470  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.136   3.402  -2.785  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.059   4.043  -2.433  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.026   5.275  -1.779  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.198   5.859  -1.479  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.198   7.034  -0.786  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.393   5.249  -1.845  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.361   4.018  -2.499  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.645   0.952  -2.956  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.231   0.836  -1.710  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.274   0.831  -0.634  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.449   1.984   0.212  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.463   1.870   1.233  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.043   3.267   1.475  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.982   4.054   2.051  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.019   5.396   1.859  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.923   6.006   1.301  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.746   6.016   2.337  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.401   5.640   3.741  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.727   6.306   4.715  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.294   4.489   3.866  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.513   0.806   0.900  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.564   0.710   1.866  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.783  -0.551   0.878  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.635  -1.549   0.279  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.411  -0.479   0.172  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.408  -0.573   1.209  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.911  -0.815   0.718  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.571   0.409   0.400  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.364   1.023   1.431  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.473   1.685   2.496  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.739   2.789   1.941  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.394   0.059   2.053  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.716   0.395   1.600  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.132  -1.400   1.684  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.850  -2.244   2.598  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.645  -1.690   1.752  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.446  -3.091   1.494  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.769  -0.310  -3.902  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.304  -4.587  -1.395  0.00  0.00           C+0
HETATM   70  O   UNK     0      -5.056  -3.362  -1.398  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.563  -5.309  -0.076  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.946  -5.685   0.023  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.697  -6.565   0.035  0.00  0.00           C+0
HETATM   74  O   UNK     0      -3.906  -7.168   1.310  0.00  0.00           O+0
HETATM   75  H   UNK     0       3.185  -3.095  -0.052  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.418  -6.478  -0.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.664  -6.257   1.521  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.446  -7.979   0.820  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.480  -8.058  -0.948  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.918  -5.458   0.597  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.447  -3.605  -0.834  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.088  -4.306  -2.221  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.102  -3.795  -2.372  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.770  -1.504  -4.092  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.907   0.152  -7.020  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.707   2.265  -8.061  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.527   4.396  -7.676  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.531   4.497  -6.173  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.020   3.585  -2.654  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.951   5.769  -1.493  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.096   7.163  -0.422  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.350   5.711  -1.619  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.296   3.540  -2.784  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.261   0.914  -1.037  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.943   1.579   2.155  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.864   3.243   2.197  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.386   3.706   0.533  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.073   5.755   1.660  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.847   7.107   2.299  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.431   3.986   3.022  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.996   0.996  -0.064  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.186   1.444   1.714  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.643  -0.896   1.911  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.512  -1.397   0.695  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.317  -1.343  -0.488  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.845  -1.382  -0.217  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.898   1.834   0.920  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.747   0.989   2.925  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.082   2.091   3.310  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.277   2.437   1.146  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.428   0.182   3.142  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.303  -0.301   1.955  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.529  -1.636   0.689  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.413  -3.119   2.546  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.267  -1.516   2.767  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.471  -3.240   1.461  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.768  -0.754  -3.880  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.693  -5.190  -2.226  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.848  -2.919  -2.244  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.378  -4.641   0.775  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.448  -4.870  -0.183  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.011  -7.292  -0.725  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.878  -7.183   1.435  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    3    1                                                  
CONECT    3    2   75                                                       
CONECT    4    5    2   76   77                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   78   79                                             
CONECT    9   73   10    8   80                                             
CONECT   10    9   11                                                       
CONECT   11   10   69   12   81                                             
CONECT   12   13   11                                                       
CONECT   13   14   19   12                                                  
CONECT   14   15   13   82                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   83                                                       
CONECT   17   15   18   68                                                  
CONECT   18   19   17   20                                                  
CONECT   19   13   18   84                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   68   21   23                                                  
CONECT   23   22   28   24                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   26   86                                                  
CONECT   26   25   27   87                                                  
CONECT   27   26   28   88                                                  
CONECT   28   29   23   27                                                  
CONECT   29   28   21   30                                                  
CONECT   30   38   29   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   89                                                  
CONECT   33   32   34   90                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   91                                                       
CONECT   36   34   37   92                                                  
CONECT   37   36   31   93                                                  
CONECT   38   68   30   39                                                  
CONECT   39   38   40                                                       
CONECT   40   41   55   39   94                                             
CONECT   41   40   42                                                       
CONECT   42   51   41   43   95                                             
CONECT   43   44   42   96   97                                             
CONECT   44   43   45                                                       
CONECT   45   44   47   46                                                  
CONECT   46   45                                                            
CONECT   47   45   48   98   99                                             
CONECT   48   47   50   49                                                  
CONECT   49   48                                                            
CONECT   50   48  100                                                       
CONECT   51   52   53   42  101                                             
CONECT   52   51  102                                                       
CONECT   53   54   55   51  103                                             
CONECT   54   53  104                                                       
CONECT   55   56   40   53  105                                             
CONECT   56   55   57                                                       
CONECT   57   66   58   56  106                                             
CONECT   58   59   57                                                       
CONECT   59   62   58   60  107                                             
CONECT   60   61   59  108  109                                             
CONECT   61   60  110                                                       
CONECT   62   64   59   63  111                                             
CONECT   63   62  112                                                       
CONECT   64   66   62   65  113                                             
CONECT   65   64  114                                                       
CONECT   66   57   64   67  115                                             
CONECT   67   66  116                                                       
CONECT   68   17   22   38  117                                             
CONECT   69   70   11   71  118                                             
CONECT   70   69  119                                                       
CONECT   71   72   69   73  120                                             
CONECT   72   71  121                                                       
CONECT   73    9   74   71  122                                             
CONECT   74   73  123                                                       
CONECT   75    3                                                            
CONECT   76    4                                                            
CONECT   77    4                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   11                                                            
CONECT   82   14                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   50                                                            
CONECT  101   51                                                            
CONECT  102   52                                                            
CONECT  103   53                                                            
CONECT  104   54                                                            
CONECT  105   55                                                            
CONECT  106   57                                                            
CONECT  107   59                                                            
CONECT  108   60                                                            
CONECT  109   60                                                            
CONECT  110   61                                                            
CONECT  111   62                                                            
CONECT  112   63                                                            
CONECT  113   64                                                            
CONECT  114   65                                                            
CONECT  115   66                                                            
CONECT  116   67                                                            
CONECT  117   68                                                            
CONECT  118   69                                                            
CONECT  119   70                                                            
CONECT  120   71                                                            
CONECT  121   72                                                            
CONECT  122   73                                                            
CONECT  123   74                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  262    0
END
Download

3D PDB for NP0031684 (nudicaulin VIII)

Download
SMILES for NP0031684 (nudicaulin VIII)
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C3=C(C(O[H])=C2[H])[C@@]2([H])C4=C(O3)N(C3=C4C([H])=C([H])C([H])=C3[H])C(C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0031684 (nudicaulin VIII)
InChI=1S/C47H49NO26/c49-13-23-34(58)37(61)41(65)46(70-23)74-43-39(63)36(60)25(15-67-29(57)12-27(54)55)72-47(43)73-42-32-30-19-3-1-2-4-20(19)48(33(42)16-5-7-17(50)8-6-16)44(30)69-22-10-18(9-21(51)31(22)32)68-45-40(64)38(62)35(59)24(71-45)14-66-28(56)11-26(52)53/h1-10,23-25,32,34-41,43,45-47,49-51,58-65H,11-15H2,(H,52,53)(H,54,55)/t23-,24-,25-,32-,34-,35-,36-,37+,38+,39+,40-,41-,43-,45-,46+,47+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(11S)-3-[[6-O-(Carboxyacetyl)-b-D-glucopyranosyl]oxy]-12-[[2-O-b-D-glucopyranosyl-6-O-(carboxyacetyl)-b-D-glucopyranosyl]oxy]-13-(4-hydroxyphenyl)-11H-6,11b-etheno[1]benzopyrano[2,3-b]indole-1-olGenerator
(11S)-3-[[6-O-(Carboxyacetyl)-β-D-glucopyranosyl]oxy]-12-[[2-O-β-D-glucopyranosyl-6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy]-13-(4-hydroxyphenyl)-11H-6,11β-etheno[1]benzopyrano[2,3-b]indole-1-olGenerator
Chemical FormulaC47H49NO26
Average Mass1043.8900 Da
Monoisotopic Mass1043.25428 Da
IUPAC Name3-{[(2R,3S,4S,5R,6S)-6-{[(11S)-10-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.0^{2,7}.0^{8,19}.0^{12,17}]nonadeca-1(19),2(7),3,5,9,12(17),13,15-octaen-15-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
Traditional Name3-{[(2R,3S,4S,5R,6S)-6-{[(11S)-10-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-9-(4-hydroxyphenyl)-18-oxa-8-azapentacyclo[9.8.0.0^{2,7}.0^{8,19}.0^{12,17}]nonadeca-1(19),2(7),3,5,9,12(17),13,15-octaen-15-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C3=C(C(O[H])=C2[H])[C@@]2([H])C4=C(O3)N(C3=C4C([H])=C([H])C([H])=C3[H])C(C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C2O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C47H49NO26/c49-13-23-34(58)37(61)41(65)46(70-23)74-43-39(63)36(60)25(15-67-29(57)12-27(54)55)72-47(43)73-42-32-30-19-3-1-2-4-20(19)48(33(42)16-5-7-17(50)8-6-16)44(30)69-22-10-18(9-21(51)31(22)32)68-45-40(64)38(62)35(59)24(71-45)14-66-28(56)11-26(52)53/h1-10,23-25,32,34-41,43,45-47,49-51,58-65H,11-15H2,(H,52,53)(H,54,55)/t23-,24-,25-,32-,34-,35-,36-,37+,38+,39+,40-,41-,43-,45-,46+,47+/m1/s1
InChI KeyACNVWEXHFGSSOB-GLYRLMLOSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Papaver nudicauleJEOL database
    • Schliemann, W., et al, Phytochemistry 67, 191 (2006) 
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavonoids. These are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassIsoflavonoids  
Sub ClassNot Available
Direct ParentIsoflavonoids  
Alternative Parents
Substituents
  • Isoflavonoid
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Phenolic glycoside
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Benzazepine
    • 

  • Disaccharide
    • 

  • Diaryl ether
    • 

  • 3-alkylindole
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Indole
    • 

  • Indole or derivatives
    • 

  • Phenol
    • 

  • Azepine
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Oxane
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.65ALOGPS
logP-2.1ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area419.27 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity235.68 m³·mol⁻¹ChemAxon
Polarizability97.92 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101390707  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Schliemann, W., et al. (2006). Schliemann, W., et al, Phytochemistry 67, 191 (2006) . Phytochem..