Summary

IMPPAT Phytochemical identifier: IMPHY002456

Phytochemical name: (2R,3S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

Synonymous chemical names:
dolichosterone

External chemical identifiers:
CID:101587911

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Chemical structure information

SMILES:
O[C@H]([C@H]([C@H]1CCC2C1(C)CCC1C2CC(=O)C2C1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O

InChI:
InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3/t16-,17?,18+,19?,20?,21?,23-,24+,25+,26+,27?,28?/m0/s1

InChIKey:
CYPKCRFYMBXYBU-HXOLDDPBSA-N

DeepSMILES:
O[C@H][C@H][C@H]CCCC5C)CCCC6CC=O)CC6C)C[C@@H]O)[C@H]C6)O)))))))))))))))))C))[C@@H]C=C)CC)C)))O

Functional groups:
C=C(C)C, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C3CCCC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCC2C2CCCCC12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 2.555

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Chemical structure download