Summary

IMPPAT Phytochemical identifier: IMPHY013358

Phytochemical name: Cicutoxin

Synonymous chemical names:
cicutoxin

External chemical identifiers:
CID:25265910, ChEMBL:CHEMBL140367, ChEBI:3695, ZINC:ZINC000001531097, FDASRS:6F9YP2TYQ0, SureChEMBL:SCHEMBL166719

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Chemical structure information

SMILES:
CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O

InChI:
InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1

InChIKey:
FQVNSJQTSOVRKZ-JNRDBWBESA-N

DeepSMILES:
CCC[C@H]/C=C/C=C/C=C/C#CC#CCCCO))))))))))))))O

Functional groups:
CC#CC#C/C=C/C=C/C=C/C, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 2.827

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Chemical structure download