Summary

IMPPAT Phytochemical identifier: IMPHY009551

Phytochemical name: Dihydroxystigmasterol

Synonymous chemical names:
dihydroxystigmasterol

External chemical identifiers:
CID:129726655

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Chemical structure information

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

InChI:
InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)17-29(31,32)28(21,6)26(23)14-15-27(24,25)5/h8-10,18-20,22-26,30-32H,7,11-17H2,1-6H3/b9-8+/t19-,20+,22+,23+,24-,25+,26+,27-,28+/m1/s1

InChIKey:
BULFROTWHBIMEN-GULPECOTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

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, Stigmastane steroids

NP-Likeness score: 2.658

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Chemical structure download