Summary

IMPPAT Phytochemical identifier: IMPHY011397

Phytochemical name: (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one

Synonymous chemical names:
(6beta,22e)-6-hydroxystigmasta-4,22-dien-3-one

External chemical identifiers:
CID:129316661, ChEBI:156165

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Chemical structure information

SMILES:
CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)O)C

InChI:
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

InChIKey:
FFKIQLXJMQUBQZ-CMDGGOBGSA-N

DeepSMILES:
CCCCC)C))/C=C/CCCCCC5C)CCCC6CCC=CC=O)CCC%106C)))))))O))))))))))))C

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

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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: 2.796

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Chemical structure download