Summary

IMPPAT Phytochemical identifier: IMPHY000824

Phytochemical name: 24-Methylenepollinastanone

Synonymous chemical names:
24-methylenepollinastanone

External chemical identifiers:
CID:44423599, ChEMBL:CHEMBL226241, ZINC:ZINC000013546960

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Chemical structure information

SMILES:
O=C1CC[C@]23[C@H](C1)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C

InChI:
InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-22,24-25H,3,7-18H2,1-2,4-6H3/t21-,22+,24-,25+,26-,27+,28-,29+/m1/s1

InChIKey:
KPHSEIXOJZXLJE-UCWKWJRUSA-N

DeepSMILES:
O=CCC[C@@][C@H]C6)CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: Steroids, Triterpenoids

NP Classifier Class: Cycloartane triterpenoids, Ergostane steroids

NP-Likeness score: 3.361

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Chemical structure download