Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016976

Phytochemical name: Wyerol

Synonymous chemical names:
wyerol

External chemical identifiers:
CID:CID_131752561, ChEBI:CHEBI:174422

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Chemical structure information

SMILES:
CC/C=C\C#CC(c1ccc(o1)/C=C\C(=O)OC)O

InChI:
InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9-

InChIKey:
RIOSBTRTZGOASU-JXWPTCDWSA-N

DeepSMILES:
CC/C=C\C#CCcccco5)/C=C\C=O)OC)))))))))O

Functional groups:
CC#C/C=C\C, coc, c/C=C\C(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols, Hydrocarbons

NP-Likeness score: 1.179

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Chemical structure download