NP-MRD: Showing NP-Card for fissistigmatin C (NP0029826)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:21:09 UTC

Updated at

2021-06-29 23:57:26 UTC

NP-MRD ID

NP0029826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fissistigmatin C

Provided By

JEOL Database JEOL Logo

Description

fissistigmatin C is found in Fissistigma bracteolatum. fissistigmatin C was first documented in 2021 (PMID: 33336574). Based on a literature review very few articles have been published on Fissistigmatin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123213D          

 77 81  0  0  0  0            999 V2000
   -2.5104   -4.3758    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.4474    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.4847    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7218   -2.1742   -0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4788   -0.9244    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4012   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5299    0.5127   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3837   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4506   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.1565   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0923   -4.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.5739   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.1717   -6.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.1069   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1729   -3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.4052   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4891   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3523   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.0195   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.7978   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.8743   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3713   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.9928   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.8860   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.0810    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4286    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.5686   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.9100    1.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103   -0.6799    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.2216    2.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7088    0.1796    3.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1769    4.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2218    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4007    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0624    5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.3263    3.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2834    2.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1781   -4.3725    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -5.1782    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -4.3152   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -3.6579    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.1167   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2124   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.0731    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2735    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.7195   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.6989   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.5679   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.6226   -6.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.6876   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.5785   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.4012   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.6387   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.0893   -6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    2.3706   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    1.4536   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.6762   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2257   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.6289    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.5535    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3809    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.3533    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.3402    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.1549    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2079    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9763    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.4107    3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.3085    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.5190    6.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.4354    7.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.8562    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -1.1112    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.0951    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -3.2808    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.2934    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -2.3806    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 36 32  1  0  0  0  0
 17 20  1  0  0  0  0
 32 31  1  0  0  0  0
 20 23  2  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 28 37  1  0  0  0  0
 37 77  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 44  1  1  0  0  0
 11 12  2  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2 37  1  0  0  0  0
 25 26  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 27  6  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  2  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
  8 15  1  0  0  0  0
 32 33  1  0  0  0  0
 28  5  1  0  0  0  0
  2  1  2  3  0  0  0
 28 30  1  0  0  0  0
 28 29  1  6  0  0  0
 27 16  1  0  0  0  0
 33 35  1  0  0  0  0
 37 36  1  0  0  0  0
 33 34  2  3  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 32 69  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
  6 45  1  1  0  0  0
  7 46  1  0  0  0  0
 23 58  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.5104   -4.3758    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.4474    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.4847    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.1742   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.9244    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4012   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5299    0.5127   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3837   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4506   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.1565   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0923   -4.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.5739   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.1717   -6.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.1069   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1729   -3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.4052   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4891   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3523   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.0195   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.7978   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.8743   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3713   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.9928   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.8860   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.0810    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4286    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.5686   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.9100    1.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103   -0.6799    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.2216    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.1796    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1769    4.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2218    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4007    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0624    5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.3263    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2834    2.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1781   -4.3725    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -5.1782    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -4.3152   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -3.6579    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.1167   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2124   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.0731    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2735    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.7195   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.6989   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.5679   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.6226   -6.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.6876   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.5785   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.4012   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.6387   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.0893   -6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    2.3706   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    1.4536   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.6762   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2257   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.6289    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.5535    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3809    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.3533    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.3402    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.1549    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2079    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9763    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.4107    3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.3085    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.5190    6.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.4354    7.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.8562    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -1.1112    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.0951    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -3.2808    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.2934    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -2.3806    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 36 32  1  0
 17 20  1  0
 32 31  1  0
 20 23  2  0
 31 30  1  0
 23 24  1  0
 24 27  2  0
 28 37  1  0
 37 77  1  1
  9 10  2  0
 10 11  1  0
  5 44  1  1
 11 12  2  0
  4  3  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  0
 14  9  1  0
  8  9  1  0
  3  2  1  0
 24 25  1  0
  2 37  1  0
 25 26  1  0
 16 15  1  0
 20 21  1  0
 27  6  1  0
 21 22  1  0
  6  7  1  0
 17 18  1  0
  7  8  2  0
 18 19  1  0
  6  5  1  0
  8 15  1  0
 32 33  1  0
 28  5  1  0
  2  1  2  3
 28 30  1  0
 28 29  1  6
 27 16  1  0
 33 35  1  0
 37 36  1  0
 33 34  2  3
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
 36 75  1  0
 36 76  1  0
 32 69  1  1
 31 67  1  0
 31 68  1  0
 30 65  1  0
 30 66  1  0
  6 45  1  1
  7 46  1  0
 23 58  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
  1 38  1  0
  1 39  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 34 70  1  0
 34 71  1  0
M  END


  Mrv1652306192123213D          

 77 81  0  0  0  0            999 V2000
   -2.5104   -4.3758    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.4474    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.4847    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7218   -2.1742   -0.6708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4788   -0.9244    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4012   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5299    0.5127   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3837   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4506   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.1565   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0923   -4.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.5739   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.1717   -6.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.1069   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1729   -3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.4052   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4891   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3523   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.0195   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.7978   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.8743   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3713   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.9928   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.8860   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.0810    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4286    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.5686   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.9100    1.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103   -0.6799    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.2216    2.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7088    0.1796    3.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1769    4.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2218    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4007    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0624    5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.3263    3.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2834    2.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1781   -4.3725    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -5.1782    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -4.3152   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -3.6579    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.1167   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2124   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.0731    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2735    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.7195   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.6989   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.5679   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.6226   -6.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.6876   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.5785   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.4012   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.6387   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.0893   -6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    2.3706   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    1.4536   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.6762   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2257   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.6289    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.5535    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3809    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.3533    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.3402    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.1549    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2079    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9763    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.4107    3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.3085    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.5190    6.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.4354    7.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.8562    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -1.1112    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.0951    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -3.2808    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.2934    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -2.3806    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 36 32  1  0  0  0  0
 17 20  1  0  0  0  0
 32 31  1  0  0  0  0
 20 23  2  0  0  0  0
 31 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 28 37  1  0  0  0  0
 37 77  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 44  1  1  0  0  0
 11 12  2  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2 37  1  0  0  0  0
 25 26  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 27  6  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  2  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
  8 15  1  0  0  0  0
 32 33  1  0  0  0  0
 28  5  1  0  0  0  0
  2  1  2  3  0  0  0
 28 30  1  0  0  0  0
 28 29  1  6  0  0  0
 27 16  1  0  0  0  0
 33 35  1  0  0  0  0
 37 36  1  0  0  0  0
 33 34  2  3  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 32 69  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
  6 45  1  1  0  0  0
  7 46  1  0  0  0  0
 23 58  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])=C(OC3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C23)C2=C([H])C([H])=C([H])C([H])=C2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O4/c1-20(2)23-15-16-33(4)25(14-13-21(3)26(33)17-23)24-18-27(22-11-9-8-10-12-22)37-32-30(24)28(34-5)19-29(35-6)31(32)36-7/h8-12,18-19,23-26H,1,3,13-17H2,2,4-7H3/t23-,24+,25+,26+,33+/m1/s1

> <INCHI_KEY>
KODNNSUBICXLBL-ASDRTEEKSA-N

> <FORMULA>
C33H40O4

> <MOLECULAR_WEIGHT>
500.679

> <EXACT_MASS>
500.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.29521380818185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-(prop-1-en-2-yl)-decahydronaphthalen-1-yl]-5,7,8-trimethoxy-2-phenyl-4H-chromene

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
7.077419531000001

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.38056885810157

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
150.0705

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-(prop-1-en-2-yl)-octahydronaphthalen-1-yl]-5,7,8-trimethoxy-2-phenyl-4H-chromene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -2.5104   -4.3758    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.4474    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.4847    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.1742   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.9244    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4012   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5299    0.5127   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3837   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4506   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.1565   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0923   -4.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.5739   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.1717   -6.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.1069   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1729   -3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.4052   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4891   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3523   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.0195   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.7978   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.8743   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3713   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.9928   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.8860   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.0810    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4286    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.5686   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.9100    1.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103   -0.6799    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.2216    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.1796    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1769    4.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2218    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4007    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0624    5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.3263    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2834    2.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1781   -4.3725    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -5.1782    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -4.3152   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -3.6579    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.1167   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2124   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.0731    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2735    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.7195   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.6989   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.5679   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.6226   -6.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.6876   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.5785   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.4012   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.6387   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.0893   -6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    2.3706   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    1.4536   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.6762   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2257   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.6289    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.5535    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3809    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.3533    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.3402    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.1549    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2079    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9763    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.4107    3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.3085    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.5190    6.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.4354    7.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.8562    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -1.1112    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.0951    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -3.2808    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.2934    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -2.3806    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 36 32  1  0
 17 20  1  0
 32 31  1  0
 20 23  2  0
 31 30  1  0
 23 24  1  0
 24 27  2  0
 28 37  1  0
 37 77  1  1
  9 10  2  0
 10 11  1  0
  5 44  1  1
 11 12  2  0
  4  3  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  0
 14  9  1  0
  8  9  1  0
  3  2  1  0
 24 25  1  0
  2 37  1  0
 25 26  1  0
 16 15  1  0
 20 21  1  0
 27  6  1  0
 21 22  1  0
  6  7  1  0
 17 18  1  0
  7  8  2  0
 18 19  1  0
  6  5  1  0
  8 15  1  0
 32 33  1  0
 28  5  1  0
  2  1  2  3
 28 30  1  0
 28 29  1  6
 27 16  1  0
 33 35  1  0
 37 36  1  0
 33 34  2  3
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
 36 75  1  0
 36 76  1  0
 32 69  1  1
 31 67  1  0
 31 68  1  0
 30 65  1  0
 30 66  1  0
  6 45  1  1
  7 46  1  0
 23 58  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
  1 38  1  0
  1 39  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 34 70  1  0
 34 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.510  -4.376   1.488  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.556  -3.447   1.311  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.648  -3.485   0.109  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.722  -2.174  -0.671  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.479  -0.924   0.222  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.425   0.401  -0.632  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.530   0.513  -1.652  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.300   0.384  -2.968  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.374   0.451  -3.978  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.622  -0.157  -3.768  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.621  -0.092  -4.742  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.384   0.574  -5.942  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.147   1.172  -6.172  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.148   1.107  -5.197  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.037   0.173  -3.492  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.055   0.405  -2.685  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.304   0.489  -3.312  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.387   0.352  -4.679  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.591  -1.020  -5.015  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.453   0.798  -2.574  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.624   0.874  -3.285  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.771   1.371  -2.610  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.339   0.993  -1.194  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.095   0.886  -0.553  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.900   1.081   0.791  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.025   1.429   1.586  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.941   0.569  -1.297  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.433  -0.910   1.495  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.910  -0.680   1.097  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.000   0.222   2.473  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.709   0.180   3.829  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.528  -1.177   4.521  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.200  -1.222   5.888  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.475  -1.401   7.007  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.695  -1.062   5.964  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.984  -2.326   3.608  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.258  -2.283   2.245  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.178  -4.372   2.342  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.656  -5.178   0.770  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.901  -4.315  -0.562  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.383  -3.658   0.444  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.699  -2.117  -1.163  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.028  -2.212  -1.470  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.528  -1.073   0.639  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.540   1.274   0.021  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.531   0.720  -1.294  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.823  -0.699  -2.847  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.582  -0.568  -4.565  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.161   0.623  -6.701  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.956   1.688  -7.109  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.187   1.579  -5.395  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.524  -1.401  -4.586  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.746  -1.639  -4.694  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.666  -1.089  -6.104  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.591   2.371  -2.200  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.580   1.454  -3.342  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.099   0.676  -1.831  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.223   1.226  -0.615  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.773   0.629   1.582  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.679   1.554   2.617  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.458   2.381   1.263  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.599  -0.848   1.930  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.075   0.353   0.778  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.233  -1.340   0.287  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.081   0.155   2.650  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.183   1.208   2.033  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.302   0.976   4.465  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.771   0.411   3.689  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.446  -1.309   4.673  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.396  -1.519   6.976  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.940  -1.435   7.988  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.201  -1.856   5.407  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.058  -1.111   6.997  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.006  -0.095   5.559  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.767  -3.281   4.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.070  -2.293   3.464  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.189  -2.381   2.494  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3   37    1                                                  
CONECT    3    4    2   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5   44    4    6   28                                             
CONECT    6   27    7    5   45                                             
CONECT    7    6    8   46                                                  
CONECT    8    9    7   15                                                  
CONECT    9   10   14    8                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13    9   51                                                  
CONECT   15   16    8                                                       
CONECT   16   17   15   27                                                  
CONECT   17   16   20   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   52   53   54                                             
CONECT   20   17   23   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   55   56   57                                             
CONECT   23   20   24   58                                                  
CONECT   24   23   27   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   59   60   61                                             
CONECT   27   24    6   16                                                  
CONECT   28   37    5   30   29                                             
CONECT   29   28   62   63   64                                             
CONECT   30   31   28   65   66                                             
CONECT   31   32   30   67   68                                             
CONECT   32   36   31   33   69                                             
CONECT   33   32   35   34                                                  
CONECT   34   33   70   71                                                  
CONECT   35   33   72   73   74                                             
CONECT   36   32   37   75   76                                             
CONECT   37   28   77    2   36                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -2.5104   -4.3758    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -3.4474    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -3.4847    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -2.1742   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -0.9244    0.2216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4246    0.4012   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5299    0.5127   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000    0.3837   -2.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.4506   -3.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.1565   -3.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212   -0.0923   -4.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.5739   -5.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    1.1717   -6.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    1.1069   -5.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    0.1729   -3.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    0.4052   -2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    0.4891   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3523   -4.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.0195   -5.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.7978   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.8743   -3.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712    1.3713   -2.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394    0.9928   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.8860   -0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    1.0810    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    1.4286    1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    0.5686   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.9100    1.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9103   -0.6799    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.2216    2.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    0.1796    3.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.1769    4.5207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995   -1.2218    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752   -1.4007    7.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.0624    5.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9843   -2.3263    3.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -2.2834    2.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1781   -4.3725    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -5.1782    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -4.3152   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -3.6579    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -2.1167   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282   -2.2124   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.0731    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    1.2735    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.7195   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234   -0.6989   -2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.5679   -4.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    0.6226   -6.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.6876   -7.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.5785   -5.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -1.4012   -4.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -1.6387   -4.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.0893   -6.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    2.3706   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    1.4536   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    0.6762   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    1.2257   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    0.6289    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789    1.5535    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    2.3809    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5987   -0.8475    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.3533    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -1.3402    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    0.1549    2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.2079    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    0.9763    4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.4107    3.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -1.3085    4.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.5190    6.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.4354    7.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -1.8562    5.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578   -1.1112    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.0951    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -3.2808    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.2934    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888   -2.3806    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 36 32  1  0
 17 20  1  0
 32 31  1  0
 20 23  2  0
 31 30  1  0
 23 24  1  0
 24 27  2  0
 28 37  1  0
 37 77  1  1
  9 10  2  0
 10 11  1  0
  5 44  1  1
 11 12  2  0
  4  3  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  0
 14  9  1  0
  8  9  1  0
  3  2  1  0
 24 25  1  0
  2 37  1  0
 25 26  1  0
 16 15  1  0
 20 21  1  0
 27  6  1  0
 21 22  1  0
  6  7  1  0
 17 18  1  0
  7  8  2  0
 18 19  1  0
  6  5  1  0
  8 15  1  0
 32 33  1  0
 28  5  1  0
  2  1  2  3
 28 30  1  0
 28 29  1  6
 27 16  1  0
 33 35  1  0
 37 36  1  0
 33 34  2  3
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
 36 75  1  0
 36 76  1  0
 32 69  1  1
 31 67  1  0
 31 68  1  0
 30 65  1  0
 30 66  1  0
  6 45  1  1
  7 46  1  0
 23 58  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
  1 38  1  0
  1 39  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 34 70  1  0
 34 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₄

Average Mass

500.6790 Da

Monoisotopic Mass

500.29266 Da

IUPAC Name

(4R)-4-[(1S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-(prop-1-en-2-yl)-decahydronaphthalen-1-yl]-5,7,8-trimethoxy-2-phenyl-4H-chromene

Traditional Name

(4R)-4-[(1S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-(prop-1-en-2-yl)-octahydronaphthalen-1-yl]-5,7,8-trimethoxy-2-phenyl-4H-chromene

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])=C(OC3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C23)C2=C([H])C([H])=C([H])C([H])=C2[H])C1([H])[H]

InChI Identifier

InChI=1S/C33H40O4/c1-20(2)23-15-16-33(4)25(14-13-21(3)26(33)17-23)24-18-27(22-11-9-8-10-12-22)37-32-30(24)28(34-5)19-29(35-6)31(32)36-7/h8-12,18-19,23-26H,1,3,13-17H2,2,4-7H3/t23-,24+,25+,26+,33+/m1/s1

InChI Key

KODNNSUBICXLBL-ASDRTEEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fissistigma bracteolatum	JEOL database	Porzel, A., et al, Tetrahedron 56, 865 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Benzopyran
1-benzopyran
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	8.54	ALOGPS
logP	7.08	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.07 m³·mol⁻¹	ChemAxon
Polarizability	59.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

Chemspider ID

10230423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15886361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu D, Hu J, Chen L, Chen L, Su J, Yang J, Deng S, Zhang H, Xie W: Asymmetric Synthesis of ent-Fissistigmatin C. Org Lett. 2021 Jan 1;23(1):93-96. doi: 10.1021/acs.orglett.0c03766. Epub 2020 Dec 18. [PubMed:33336574 ]
Porzel, A., et al. (2000). Porzel, A., et al, Tetrahedron 56, 865 (2000). Tetrahedron.

Showing NP-Card for fissistigmatin C (NP0029826)

MOL for NP0029826 (fissistigmatin C)

3D MOL for NP0029826 (fissistigmatin C)

3D SDF for NP0029826 (fissistigmatin C)

3D-SDF for NP0029826 (fissistigmatin C)

PDB for NP0029826 (fissistigmatin C)

3D PDB for NP0029826 (fissistigmatin C)

SMILES for NP0029826 (fissistigmatin C)

INCHI for NP0029826 (fissistigmatin C)

Structure for NP0029826 (fissistigmatin C)

3D Structure for NP0029826 (fissistigmatin C)