Summary

IMPPAT Phytochemical identifier: IMPHY009537

Phytochemical name: Stigmastenol

Synonymous chemical names:
stigmastenol

External chemical identifiers:
CID:129636603

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Chemical structure information

SMILES:
OC=C[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C29H50O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h16,19-27,30H,6-15,17-18H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
JCAOFOAJYCUPQK-UNOJTMJMSA-N

DeepSMILES:
OC=C[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C

Functional groups:
CC=CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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, Stigmastane steroids

NP-Likeness score: 2.289

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Chemical structure download