Summary

IMPPAT Phytochemical identifier: IMPHY014590

Phytochemical name: 15alpha-Hydroxy-24-methylenelanosta-7,9(11)-dien-3-one

Synonymous chemical names:
15alpha-hydroxy-24-methylenelanosta-7,9(11)-dien-3-one

External chemical identifiers:
CID:101670406, ZINC:ZINC000086050784

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Chemical structure information

SMILES:
CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C

InChI:
InChI=1S/C31H48O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-25,27,33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,27+,29-,30-,31-/m1/s1

InChIKey:
ZXHJZGUENNCFRC-WPHNNLKXSA-N

DeepSMILES:
CCC=C)CC[C@H][C@H]C[C@@H][C@@][C@]5C)CC=CC6=CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))O))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CCC4CCCC4C3=CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.625

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Chemical structure download