Summary

IMPPAT Phytochemical identifier: IMPHY014648

Phytochemical name: Stigmast-5-ene-3beta,4alpha-diol

Synonymous chemical names:
stigmast-5-ene-3beta,4alpha-diol

External chemical identifiers:
CID:129824588

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

InChI:
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h11,18-24,26-27,30-31H,7-10,12-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-,29-/m1/s1

InChIKey:
MOYBJCPSZDTMHJ-PAEPIACBSA-N

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

Functional groups:
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: Stigmastane steroids

NP-Likeness score: 2.863

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Chemical structure download