Summary

IMPPAT Phytochemical identifier: IMPHY014645

Phytochemical name: Stigmasta-4-ene-one

Synonymous chemical names:
stigmasta-4-ene-one

External chemical identifiers:
CID:129716031

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Chemical structure information

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

InChI:
InChI=1S/C29H48O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h9,19-20,23-27H,7-8,10-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
MHQQFOHNQPWXSI-GPJXBBLFSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3C4CCCC4CCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Cholestane steroids

NP-Likeness score: 2.219

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Chemical structure download