Summary

IMPPAT Phytochemical identifier: IMPHY002436

Phytochemical name: Marstenacigenin A

Synonymous chemical names:
marstenacigenin a

External chemical identifiers:
CID:101694474

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](C(=O)/C=C/c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)[C@@H](O)C)C)O)C

InChI:
InChI=1S/C30H42O6/c1-19(31)28(34)15-16-30(36)27(28,3)23(24(33)10-9-20-7-5-4-6-8-20)18-25-26(2)13-12-22(32)17-21(26)11-14-29(25,30)35/h4-10,19,21-23,25,31-32,34-36H,11-18H2,1-3H3/b10-9+/t19-,21-,22-,23-,25+,26-,27+,28+,29-,30+/m0/s1

InChIKey:
QVZCCVNQRNHWFQ-QVZAOLLMSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]C=O)/C=C/cccccc6)))))))))[C@][C@]6O)CC[C@@]5O)[C@@H]O)C))))))C)))))O)))))C

Functional groups:
CO, c/C=C/C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)C1CC2C3CCCCC3CCC2C2CCCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC2C3CCCCC3CCC2C2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.233

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Chemical structure download