Summary

IMPPAT Phytochemical identifier: IMPHY005712

Phytochemical name: 7alpha-Hydroxystigmasterol

Synonymous chemical names:
7alpha-hydroxystigmasterol

External chemical identifiers:
CID:21769896, ZINC:ZINC000096023684, MolPort-035-706-295

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

InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20+,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1

InChIKey:
DPNNWDOFSGOYEK-OHUQFRPVSA-N

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

Functional groups:
C/C=C/C, CC(C)=CC, 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: 2.971

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Chemical structure download