Summary

IMPPAT Phytochemical identifier: IMPHY011654

Phytochemical name: alpha1-Sitosterol

Synonymous chemical names:
(3beta,4alpha,5alpha,24z)-4-methylstigmasta-7,24(28)-dien-3-ol, 24-ethylidenelophenol, 4-alpha-methylstigmasta-7,24(28)-dien-3beta-ol, 4-beta-methylstigmasta-7,24(28)-dien-3beta-ol, alpha sitoterol, alpha-sitosterol, citrostadienol

External chemical identifiers:
CID:9548595, ChEMBL:CHEMBL3184315, ChEBI:33203, ZINC:ZINC000004074031, FDASRS:U71X1M7968, SureChEMBL:SCHEMBL396103

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

InChIKey:
LPZCCMIISIBREI-JXMPMKKESA-N

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

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Ergostane steroids, Stigmastane steroids

NP-Likeness score: 3.05

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Chemical structure download