Summary

IMPPAT Phytochemical identifier: IMPHY011613

Phytochemical name: Fucosterol

Synonymous chemical names:
24- ethylidenecholesterol, 24-ethylidene-cholesterol, 28-iso fucosterol, 28-iso-fucosterol, 28-isofucosterol, 29-isofucosterol, 5-avenasterol, isofucosterol, δ5-avenasterol, δ5-avenasterol (29-isofucosterol)

External chemical identifiers:
CID:5281326, ChEMBL:CHEMBL1836654, ChEBI:28604, ZINC:ZINC000004097812, FDASRS:S4UL5AI3R2, SureChEMBL:SCHEMBL597641, MolPort-023-331-232

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

InChI:
InChI=1S/C29H48O/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/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
OSELKOCHBMDKEJ-WGMIZEQOSA-N

DeepSMILES:
C/C=CCC)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:
C/C=C(/C)C, 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: 2.897

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Chemical structure download