NP-MRD: Showing NP-Card for 2′′′,5′′′-Diepisilvestrol (NP0350737)

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Record Information

Version

2.0

Created at

2025-02-11 15:58:55 UTC

Updated at

2025-03-20 22:36:03 UTC

NP-MRD ID

NP0350737

Natural Product DOI

https://doi.org/10.57994/3720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2′′′,5′′′-Diepisilvestrol

Description

2''',5'''-Diepisilvestrol belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. 2′′′,5′′′-Diepisilvestrol was first documented in 2010 (PMID: 20939540). Based on a literature review very few articles have been published on 2''',5'''-diepisilvestrol (PMID: 22817615).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121023D          

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M  END

     RDKit          3D

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   -4.5007   -0.3141    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    2.2815   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.7499   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.8132   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -1.0774   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -0.6740   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    0.0245   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    0.5401   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.2723   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -0.1721    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4257    2.0050    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1060    1.3233    4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875    0.2299    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.7404    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    4.9408   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    5.5742    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    5.9133   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.3015    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.5388   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    1.8550   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  1  0
 44 13  1  0
 20 21  2  0
 21 14  1  0
  8  9  2  0
 46 47  1  0
 13  6  1  0
  5  3  1  0
  9 10  1  0
 40 41  1  0
  6  5  1  0
 41 42  1  0
 10 11  2  0
 25 26  1  0
  5 46  1  0
 27 36  1  0
 11 12  1  0
 12  7  2  0
 46 44  1  0
 23 22  1  0
 23 43  2  0
 27 28  1  0
 36 35  1  0
 35 34  1  0
 34 29  1  0
 29 28  1  0
 13 14  1  1
 29 30  1  0
 43 40  1  0
 30 32  1  0
 40 39  2  0
 32 33  1  0
 29 67  1  1
 39 25  1  0
 30 31  1  0
 44 45  1  1
 36 37  1  0
 25 24  2  0
 24 23  1  0
 37 38  1  0
 22 13  1  0
 17 18  1  0
 14 15  2  0
 18 19  1  0
  6  7  1  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 44 43  1  0
  3  4  2  0
 16 17  2  0
 36 75  1  6
  7  8  1  0
 30 68  1  6
 27 26  1  0
  6 52  1  1
  5 51  1  6
 46 84  1  6
 45 83  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 24 65  1  0
 15 58  1  0
 16 59  1  0
 20 63  1  0
 21 64  1  0
 47 85  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
 27 66  1  1
 34 73  1  0
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 32 70  1  0
 32 71  1  0
 33 72  1  0
 31 69  1  0
 39 79  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END


  Mrv1652306202121023D          

 85 90  0  0  0  0            999 V2000
   -1.4362   -2.6002   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.0655   -1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.7119   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    0.0200   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.2393   -1.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0425   -0.8804   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5351   -1.0255   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.0810   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.2715   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.4034   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -2.3486   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -2.1608   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.0023    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3267   -0.1927    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -1.4499    2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -1.6459    3.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.6014    4.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -0.9249    5.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.1205    6.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.6411    4.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.8371    3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -0.5283    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.5583    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.4890    1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.6471    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    1.7004    1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7878    0.5648    1.3314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5282    0.2844   -0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    1.3449   -0.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6807    1.0689   -2.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2918    1.3723   -2.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160   -0.3785   -2.8082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5628   -0.5145   -4.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5577    1.4688   -0.6865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8436    1.7896    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239    0.7696    1.5532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5878    1.0694    2.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    1.1596    3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117    2.8582    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    2.9012    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    4.0021    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    5.1582   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    1.7223    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.4396    0.2837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2418    2.4581    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    1.2532   -1.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6796    2.1014   -2.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.6875   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749   -2.2189   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.3617   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -0.4669   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -1.8983   -0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.8189    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    0.4684   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -1.5475   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -3.2333   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.9141   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.3069    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -2.6269    4.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.2912    7.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    0.9360    6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4862    7.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.4838    5.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    1.8204    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -0.4516    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.3141    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    2.2815   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324    1.7499   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    0.8132   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -1.0774   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -0.6740   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537    0.0245   -4.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817    0.5401   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.2723   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -0.1721    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4257    2.0050    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1060    1.3233    4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875    0.2299    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.7404    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    4.9408   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    5.5742    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    5.9133   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.3015    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.5388   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    1.8550   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  1  0  0  0  0
 44 13  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
  8  9  2  0  0  0  0
 46 47  1  0  0  0  0
 13  6  1  0  0  0  0
  5  3  1  0  0  0  0
  9 10  1  0  0  0  0
 40 41  1  0  0  0  0
  6  5  1  0  0  0  0
 41 42  1  0  0  0  0
 10 11  2  0  0  0  0
 25 26  1  0  0  0  0
  5 46  1  0  0  0  0
 27 36  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 46 44  1  0  0  0  0
 23 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 36 35  1  0  0  0  0
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 34 29  1  0  0  0  0
 29 28  1  0  0  0  0
 13 14  1  1  0  0  0
 29 30  1  0  0  0  0
 43 40  1  0  0  0  0
 30 32  1  0  0  0  0
 40 39  2  0  0  0  0
 32 33  1  0  0  0  0
 29 67  1  1  0  0  0
 39 25  1  0  0  0  0
 30 31  1  0  0  0  0
 44 45  1  1  0  0  0
 36 37  1  0  0  0  0
 25 24  2  0  0  0  0
 24 23  1  0  0  0  0
 37 38  1  0  0  0  0
 22 13  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  0  0  0  0
  6  7  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 44 43  1  0  0  0  0
  3  4  2  0  0  0  0
 16 17  2  0  0  0  0
 36 75  1  6  0  0  0
  7  8  1  0  0  0  0
 30 68  1  6  0  0  0
 27 26  1  0  0  0  0
  6 52  1  1  0  0  0
  5 51  1  6  0  0  0
 46 84  1  6  0  0  0
 45 83  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 24 65  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 47 85  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 27 66  1  1  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 31 69  1  0  0  0  0
 39 79  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@@]([H])(OC2=C([H])C3=C(C(OC([H])([H])[H])=C2[H])[C@]2(O[H])[C@]([H])(O[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]2(O3)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])[C@@]([H])(OC([H])([H])[H])OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1

> <INCHI_KEY>
GVKXFVCXBFGBCD-CABMIHONSA-N

> <FORMULA>
C34H38O13

> <MOLECULAR_WEIGHT>
654.665

> <EXACT_MASS>
654.231241284

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1152596026836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.9726508686666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.259540235419436

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606341685873799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974208566734979

> <JCHEM_POLAR_SURFACE_AREA>
171.83

> <JCHEM_REFRACTIVITY>
161.9767

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
   -1.4362   -2.6002   -2.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.0655   -1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880   -0.7119   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8749   -2.2189   -2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3059   -1.5475   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -3.2333   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -2.9141   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.3069    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -2.6269    4.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.2912    7.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218    0.9360    6.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    0.4862    7.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.4838    5.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    1.8204    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -0.4516    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.3141    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    2.2815   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7509    0.8132   -1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0817    0.5401   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.2723   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -0.1721    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4257    2.0050    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1060    1.3233    4.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875    0.2299    2.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.7404    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928    4.9408   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3085    5.5742    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    5.9133   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    3.3015    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    1.5388   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    1.8550   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 20  1  0
 44 13  1  0
 20 21  2  0
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  1 49  1  0
  1 50  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.436  -2.600  -2.049  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.125  -2.066  -1.863  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.088  -0.712  -1.716  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.070   0.020  -1.767  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.344  -0.239  -1.547  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.042  -0.880  -0.323  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.535  -1.026  -0.610  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.497  -0.081  -0.228  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.847  -0.272  -0.536  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.255  -1.403  -1.236  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.314  -2.349  -1.630  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966  -2.161  -1.321  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.570  -0.002   0.898  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.327  -0.193   2.216  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.849  -1.450   2.570  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.516  -1.646   3.784  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.664  -0.601   4.693  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.335  -0.925   5.839  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.530   0.121   6.783  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.122   0.641   4.379  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.455   0.837   3.162  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.221  -0.528   1.228  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.610   0.558   1.254  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.927   0.489   1.653  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.695   1.647   1.551  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.040   1.700   1.814  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.788   0.565   1.331  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.528   0.284  -0.065  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.045   1.345  -0.899  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.681   1.069  -2.365  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.292   1.372  -2.594  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.916  -0.379  -2.808  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.563  -0.515  -4.186  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.558   1.469  -0.687  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.844   1.790   0.683  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.324   0.770   1.553  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.588   1.069   2.926  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.978   1.160   3.198  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.112   2.858   1.136  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.778   2.901   0.723  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.112   4.002   0.266  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.899   5.158  -0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.047   1.722   0.764  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.336   1.440   0.284  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.242   2.458   0.696  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.478   1.253  -1.254  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.680   2.101  -2.070  0.00  0.00           O+0
HETATM   48  H   UNK     0      -1.351  -3.688  -2.126  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.875  -2.219  -2.977  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.073  -2.362  -1.192  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.838  -0.467  -2.501  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.659  -1.898  -0.164  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.230   0.819   0.321  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.580   0.468  -0.225  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.306  -1.548  -1.472  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.628  -3.233  -2.178  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.248  -2.914  -1.642  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.744  -2.307   1.909  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.920  -2.627   4.021  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.094  -0.291   7.625  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.122   0.936   6.353  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.574   0.486   7.170  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.191   1.484   5.059  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.027   1.820   2.981  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.328  -0.452   2.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.501  -0.314   1.921  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.561   2.281  -0.596  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.232   1.750  -3.023  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.751   0.813  -1.992  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.286  -1.077  -2.250  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.962  -0.674  -2.695  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.754   0.025  -4.303  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.082   0.540  -0.939  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.970   2.272  -1.305  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.830  -0.172   1.299  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.426   2.005   2.667  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.106   1.323   4.272  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.488   0.230   2.927  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.744   3.740   1.112  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.693   4.941  -0.723  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.309   5.574   0.926  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.242   5.913  -0.443  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.823   3.301   0.427  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.505   1.539  -1.519  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.261   1.855  -1.949  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6   46   51                                             
CONECT    6   13    5    7   52                                             
CONECT    7   12    6    8                                                  
CONECT    8    9    7   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   55                                                  
CONECT   11   10   12   56                                                  
CONECT   12   11    7   57                                                  
CONECT   13   44    6   14   22                                             
CONECT   14   21   13   15                                                  
CONECT   15   14   16   58                                                  
CONECT   16   15   17   59                                                  
CONECT   17   20   18   16                                                  
CONECT   18   17   19                                                       
CONECT   19   18   60   61   62                                             
CONECT   20   17   21   63                                                  
CONECT   21   20   14   64                                                  
CONECT   22   23   13                                                       
CONECT   23   22   43   24                                                  
CONECT   24   25   23   65                                                  
CONECT   25   26   39   24                                                  
CONECT   26   25   27                                                       
CONECT   27   36   28   26   66                                             
CONECT   28   27   29                                                       
CONECT   29   34   28   30   67                                             
CONECT   30   29   32   31   68                                             
CONECT   31   30   69                                                       
CONECT   32   30   33   70   71                                             
CONECT   33   32   72                                                       
CONECT   34   35   29   73   74                                             
CONECT   35   36   34                                                       
CONECT   36   27   35   37   75                                             
CONECT   37   36   38                                                       
CONECT   38   37   76   77   78                                             
CONECT   39   40   25   79                                                  
CONECT   40   41   43   39                                                  
CONECT   41   40   42                                                       
CONECT   42   41   80   81   82                                             
CONECT   43   23   40   44                                                  
CONECT   44   13   46   45   43                                             
CONECT   45   44   83                                                       
CONECT   46   47    5   44   84                                             
CONECT   47   46   85                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   45                                                            
CONECT   84   46                                                            
CONECT   85   47                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

RDKit          3D

85 90  0  0  0  0  0  0  0  0999 V2000
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   -0.1245   -2.0655   -1.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0699    0.0200   -1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.2393   -1.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0425   -0.8804   -0.3234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5351   -1.0255   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.0810   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.2715   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.4034   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -2.3486   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -2.1608   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -0.0023    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3267   -0.1927    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -1.4499    2.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₁₃

Average Mass

654.6650 Da

Monoisotopic Mass

654.23124 Da

IUPAC Name

methyl (2S,3R,4R,5S,6R)-10-{[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@@]([H])(OC2=C([H])C3=C(C(OC([H])([H])[H])=C2[H])[C@]2(O[H])[C@]([H])(O[H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]2(O3)C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])[C@@]([H])(OC([H])([H])[H])OC1([H])[H]

InChI Identifier

InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1

InChI Key

GVKXFVCXBFGBCD-CABMIHONSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia perviridis		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Para-dioxane
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Methyl ester
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavagline (CHEBI:70456 )

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	2.26	ALOGPS
logP	1.97	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	171.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.98 m³·mol⁻¹	ChemAxon
Polarizability	67.12 Å³	ChemAxon
Number of Rings	6	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

Not Available

Chemspider ID

9781858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11607102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan L, Kardono LB, Riswan S, Chai H, Carcache de Blanco EJ, Pannell CM, Soejarto DD, McCloud TG, Newman DJ, Kinghorn AD: Isolation and characterization of minor analogues of silvestrol and other constituents from a large-scale re-collection of Aglaia foveolata. J Nat Prod. 2010 Nov 29;73(11):1873-8. doi: 10.1021/np100503q. Epub 2010 Oct 12. [PubMed:20939540 ]
Chambers JM, Huang DC, Lindqvist LM, Savage GP, White JM, Rizzacasa MA: Total synthesis of 2''',5'''-diepisilvestrol and its C1''' epimer: key structure activity relationships at C1''' and C2'''. J Nat Prod. 2012 Aug 24;75(8):1500-4. doi: 10.1021/np300376f. Epub 2012 Jul 20. [PubMed:22817615 ]

Showing NP-Card for 2′′′,5′′′-Diepisilvestrol (NP0350737)

MOL for NP0350737 (2′′′,5′′′-Diepisilvestrol)

3D MOL for NP0350737 (2′′′,5′′′-Diepisilvestrol)

3D SDF for NP0350737 (2′′′,5′′′-Diepisilvestrol)

3D-SDF for NP0350737 (2′′′,5′′′-Diepisilvestrol)

PDB for NP0350737 (2′′′,5′′′-Diepisilvestrol)

3D PDB for NP0350737 (2′′′,5′′′-Diepisilvestrol)

SMILES for NP0350737 (2′′′,5′′′-Diepisilvestrol)

INCHI for NP0350737 (2′′′,5′′′-Diepisilvestrol)

Structure for NP0350737 (2′′′,5′′′-Diepisilvestrol)

3D Structure for NP0350737 (2′′′,5′′′-Diepisilvestrol)