Summary

IMPPAT Phytochemical identifier: IMPHY009821

Phytochemical name: Stigmasta-3,5-dien-7-one

Synonymous chemical names:
stigmasta-3,5-dien-7-one, β-saccharostenone

External chemical identifiers:
CID:12444466, ZINC:ZINC000096327921, SureChEMBL:SCHEMBL4321442

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Chemical structure information

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

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

InChIKey:
LCFUUGFUQQAYMY-CJAQKTMASA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CCCC2C2CCC3CCCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3CCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3CCCC3C12

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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: 2.741

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Chemical structure download