Summary

IMPPAT Phytochemical identifier: IMPHY001414

Phytochemical name: 11alpha-O-Benzoyl-12beta-O-acetyltenacigenin B

Synonymous chemical names:
11alpha-o-benzoyl-12beta- o-acetyltenacigenin b

External chemical identifiers:
CID:44561449, ChEMBL:CHEMBL520090, ZINC:ZINC000042888250

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C

InChI:
InChI=1S/C30H38O7/c1-17(31)22-12-15-30-28(22,4)25(35-18(2)32)23(36-26(34)19-8-6-5-7-9-19)24-27(3)13-11-21(33)16-20(27)10-14-29(24,30)37-30/h5-9,20-25,33H,10-16H2,1-4H3/t20-,21-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1

InChIKey:
LOAURWLTTGBJLR-RDDFAFGGSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)cccccc6))))))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CO, C[C@@]1(C)O[C@]1(C)C, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCCC23OC32CCC3CCCCC3C12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCC23OC32CCC3CCCCC3C12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC23CC32CCC3CCCCC3C12)C1CCCCC1

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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: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.596

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Chemical structure download