NP-MRD: Showing NP-Card for Meliosmoside G (NP0084209)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:00:29 UTC

Updated at

2022-04-29 05:00:29 UTC

NP-MRD ID

NP0084209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Meliosmoside G

Description

Meliosmoside G is found in Meliosma henryi. Based on a literature review very few articles have been published on (2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207002D          

 76 84  0  0  1  0            999 V2000
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    3.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6892    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325    4.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6077    4.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    4.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5037    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005    4.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3438    5.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    4.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7933    5.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5068    3.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
 16 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
  4 40  1  6  0  0  0
  4 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  1  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  1  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 69  1  6  0  0  0
 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 52 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 47 75  1  0  0  0  0
  2 75  1  0  0  0  0
 75 76  1  1  0  0  0
M  END

     RDKit          3D

151159  0  0  0  0  0  0  0  0999 V2000
   13.9934   -0.6137   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   -1.1512    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836   -1.5278    1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982   -2.0102    2.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426   -2.1620    3.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276   -1.7914    2.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756   -1.9218    3.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3590   -1.2717    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3011   -0.8870    0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6988    0.3670    0.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4687    0.2208    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    1.4063    1.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5268    1.0365    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.3963    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -0.0716    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    0.0568    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -0.7445   -0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6151   -2.0869   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    0.1949   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    1.5137   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    1.2941   -1.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9293    1.5312   -2.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    2.3686   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    0.8337   -3.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    2.3166   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    2.0886   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    0.6399   -0.0096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1119    0.7092    1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.1522   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -0.8753   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -1.0429   -2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.8167   -0.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9175   -0.9356   -0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5637    0.0249   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -2.2937   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203   -2.8347   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4629   -2.2020   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4065   -1.4921   -1.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430   -2.0513   -1.2111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8456   -2.6909   -2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7673   -3.7325   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7697   -3.3320   -1.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9691   -3.9917   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0775   -1.8632   -1.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6308   -1.4921   -2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7400   -1.0958   -1.1090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8691   -0.3054    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0276    1.0433   -0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1855    1.8495    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3703    2.1194    1.6912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4278    3.2574    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7657    2.5991    2.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8996    2.4479    3.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8095    1.6904    1.3921 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0234    2.3701    1.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4727    1.4850   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5593    2.7466   -0.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -1.2737    0.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1501   -1.9447    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075    0.0369    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.1836    0.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8159   -0.3943    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -0.1566    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.3204    0.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7102    1.6080   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.1445   -0.9852 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4780   -0.8730    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786    2.2968    0.4170 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5580    3.6486    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    2.2549   -0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1678    2.6199   -1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3376    0.8717   -0.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4772    1.0366   -1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9801   -0.9630   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2691   -1.0015   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218    0.4972   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3508   -2.3106    3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1005   -2.5642    4.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    1.1729    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.9750    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153    0.3971    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    1.9983    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -1.9573   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -2.6969   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -2.5550    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007   -0.2959   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    0.4313   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    2.2279   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057    1.8313   -0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -0.0611   -4.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    3.2572   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    2.6690    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.8399    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    2.3106   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    1.5179    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    1.2162    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.1927    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -1.4572   -2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.1220   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.4803   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380   -1.7650   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2357    0.7793   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445    0.5818   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.4160   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.1341   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -2.9821   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -3.9143   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0543   -2.9922   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895   -3.0342    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6754   -2.8538   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2943   -3.9960   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2419   -4.6400   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796   -3.5860   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3436   -3.5894   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7357   -1.5278   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6085   -1.3091   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7115   -0.3282   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    1.2053   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1401    1.2762    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    3.5278    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9712    4.1881    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054    2.9981    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9135    3.6591    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6394    1.8362    3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650    0.7475    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3317    2.6596    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1976    0.8244   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6933    3.1726   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -2.7631    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -1.1949    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -2.4162    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074    0.1353   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218   -0.0219    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    0.9219    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -2.2556    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -1.0086    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.5213    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.5223    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -1.1318    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.5117    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5878    2.1671   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    2.2642    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -0.6680   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -1.9683   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -0.6767    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    2.0486   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2850    4.2003    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817    2.9508   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.5210   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    0.2044   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507    1.1733   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
 66 67  1  0
 67 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 37 58  1  0
 58 59  1  1
 58 60  1  0
 58 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 21 22  1  6
 22 24  1  0
 22 23  2  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 10 72  1  0
 72 73  1  0
 72 70  1  0
 70 71  1  0
 70 68  1  0
 68 69  1  0
 21 66  1  0
 64 27  1  0
 68 12  1  0
 29 66  1  0
 64 32  1  0
  6  8  1  0
 61 33  1  0
 46 39  1  0
 56 48  1  0
 66143  1  6
 67144  1  0
 67145  1  0
 18 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 20 88  1  0
 20 89  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  1
 34102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 35106  1  0
 36107  1  0
 36108  1  0
 37109  1  1
 39110  1  1
 41111  1  0
 41112  1  0
 42113  1  1
 43114  1  0
 44115  1  1
 45116  1  0
 46117  1  6
 48118  1  6
 50119  1  1
 51120  1  0
 51121  1  0
 51122  1  0
 52123  1  1
 53124  1  0
 54125  1  1
 55126  1  0
 56127  1  6
 57128  1  0
 59129  1  0
 59130  1  0
 59131  1  0
 60132  1  0
 60133  1  0
 60134  1  0
 61135  1  1
 62136  1  0
 62137  1  0
 63138  1  0
 63139  1  0
 65140  1  0
 65141  1  0
 65142  1  0
 24 90  1  0
 13 81  1  0
 13 82  1  0
 12 80  1  1
 10 79  1  1
  1 74  1  0
  1 75  1  0
  1 76  1  0
  4 77  1  0
  5 78  1  0
 72150  1  6
 73151  1  0
 70148  1  1
 71149  1  0
 68146  1  6
 69147  1  0
M  END


  Mrv1652304292207002D          

 76 84  0  0  1  0            999 V2000
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    3.3162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6892    3.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8325    4.4109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6077    4.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    4.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0965    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5037    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6470    3.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    4.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    5.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2005    4.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3438    5.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    4.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7933    5.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    3.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5068    3.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  1  0  0  0
 16 37  2  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
  7 39  1  0  0  0  0
  4 40  1  6  0  0  0
  4 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  1  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  1  0  0  0
 54 53  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 68 69  1  6  0  0  0
 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 63 72  1  0  0  0  0
 52 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 47 75  1  0  0  0  0
  2 75  1  0  0  0  0
 75 76  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0084209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@](C)(CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(=O)OC[C@H]1O[C@@H](OC2=C(C)OC=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H78O20/c1-24-34(56)37(59)39(61)43(69-24)73-42-35(57)29(55)22-67-45(42)71-33-12-14-50(6)31(48(33,3)4)11-15-52(8)32(50)10-9-26-27-21-49(5,16-18-53(27,46(63)64)19-17-51(26,52)7)47(65)68-23-30-36(58)38(60)40(62)44(70-30)72-41-25(2)66-20-13-28(41)54/h9,13,20,24,27,29-40,42-45,55-62H,10-12,14-19,21-23H2,1-8H3,(H,63,64)/t24-,27-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,42+,43-,44-,45-,49+,50-,51+,52+,53-/m0/s1

> <INCHI_KEY>
YWDJEEAFAJQDGV-FHGJGQGYSA-N

> <FORMULA>
C53H78O20

> <MOLECULAR_WEIGHT>
1035.187

> <EXACT_MASS>
1034.508644912

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
108.22794480120655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.831863933666665

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.876420609902635

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.367450769650792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296

> <JCHEM_POLAR_SURFACE_AREA>
307.12

> <JCHEM_REFRACTIVITY>
255.3052000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.574  -1.897   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.058   4.147   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.505   4.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.773   6.190   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.220   6.717   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.487   8.234   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.934   8.760   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.114   7.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.847   6.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.400   5.727   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.026   5.264   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.474   5.791   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.741   7.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.561   8.297   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.829   9.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.308   9.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.575  10.740   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.860   8.697   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.681   9.687   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.593   7.180   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.146   6.653   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.971   1.640   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.023  -2.095   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.746   6.105   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.104   4.771   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.874   8.772   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.564   7.438   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43   75                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   39                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   21   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   19   36                                                  
CONECT   36   35                                                            
CONECT   37   16                                                            
CONECT   38   14   39                                                       
CONECT   39   38    7                                                       
CONECT   40    4                                                            
CONECT   41    4   11   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42    2                                                       
CONECT   44    3                                                            
CONECT   45    3   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   75                                             
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53   73                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   54   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   72                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   63                                                       
CONECT   73   52   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   47    2   76                                             
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

View in JSmol

Synonyms

Value	Source
(2R,4AR,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₅₃H₇₈O₂₀

Average Mass

1035.1870 Da

Monoisotopic Mass

1034.50864 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-2-({[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-methyl-4-oxopyran-3-yl)oxy]oxan-2-yl]methoxy}carbonyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@](C)(CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(=O)OC[C@H]1O[C@@H](OC2=C(C)OC=CC2=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C53H78O20/c1-24-34(56)37(59)39(61)43(69-24)73-42-35(57)29(55)22-67-45(42)71-33-12-14-50(6)31(48(33,3)4)11-15-52(8)32(50)10-9-26-27-21-49(5,16-18-53(27,46(63)64)19-17-51(26,52)7)47(65)68-23-30-36(58)38(60)40(62)44(70-30)72-41-25(2)66-20-13-28(41)54/h9,13,20,24,27,29-40,42-45,55-62H,10-12,14-19,21-23H2,1-8H3,(H,63,64)/t24-,27-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,42+,43-,44-,45-,49+,50-,51+,52+,53-/m0/s1

InChI Key

YWDJEEAFAJQDGV-FHGJGQGYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Meliosma henryi	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.84	ALOGPS
logP	2.83	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	307.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	255.31 m³·mol⁻¹	ChemAxon
Polarizability	108.23 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053476

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Meliosmoside G (NP0084209)

MOL for NP0084209 (Meliosmoside G)

3D MOL for NP0084209 (Meliosmoside G)

3D SDF for NP0084209 (Meliosmoside G)

3D-SDF for NP0084209 (Meliosmoside G)

PDB for NP0084209 (Meliosmoside G)

3D PDB for NP0084209 (Meliosmoside G)

SMILES for NP0084209 (Meliosmoside G)

INCHI for NP0084209 (Meliosmoside G)

Structure for NP0084209 (Meliosmoside G)

3D Structure for NP0084209 (Meliosmoside G)