Summary

IMPPAT Phytochemical identifier: IMPHY010593

Phytochemical name: (8S,9R,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Synonymous chemical names:
4,22-stigmastadien-3-one, stigmasta-4,22-dien-3-one

External chemical identifiers:
CID:126969962

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/t20-,21-,24+,25-,26+,27-,28+,29-/m1/s1

InChIKey:
MKGZDUKUQPPHFM-MEVQFFCQSA-N

DeepSMILES:
CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@@H][C@H]6CCC=CC=O)CC[C@]%106C))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CCC3C2CC1

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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.516

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Chemical structure download