Summary

IMPPAT Phytochemical identifier: IMPHY009509

Phytochemical name: 7,22-Stigmastadienol

Synonymous chemical names:
7,22-stigmastadienol

External chemical identifiers:
CID:129703380

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Chemical structure information

SMILES:
OCC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C29H48O/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/h9-10,12,20-23,25-27,30H,6-8,11,13-19H2,1-5H3/t21-,22+,23?,25-,26+,27+,28+,29-/m1/s1

InChIKey:
GBWNNNFVKYWPHA-KCOGEAQUSA-N

DeepSMILES:
OCC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCCC6)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

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, Ergostane steroids

NP-Likeness score: 2.724

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Chemical structure download