Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000018

Phytochemical name: beta-Sitosterol

Synonymous chemical names:
β -sitosterol, beta sitosterol, beta -sitosterol, (-)-beta-Sitosterol, sitosterol, beta, sitosterol, beta-, sitosterol ,beta-, sitosterol ,beta, β-sitos-terol, Beta-Sitosterol, beta- sitosterol, beta-sitosterol, sitosterol beta-, β-sitosterol, sitosterol,beta-, ß-sitosterol, phytopherols (β-sitosterol), sitosterol,beta, sitosterol, beta-sitosteol

External chemical identifiers:
CID:CID_222284, ChEMBL:CHEMBL221542, ChEBI:CHEBI:27693, ZINC:ZINC000004095717, FDASRS:S347WMO6M4, SureChEMBL:SCHEMBL16105, MolPort-001-742-476

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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](C2)O)C

InChI:
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
KZJWDPNRJALLNS-OAIXMFQVSA-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]C6)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: 2.681

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Chemical structure download