Summary

IMPPAT Phytochemical identifier: IMPHY007778

Phytochemical name: 1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

Synonymous chemical names:
chloropanaxydiol

External chemical identifiers:
CID:130756, ChEBI:169502

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Chemical structure information

SMILES:
CCCCCCCC1OC1CC#CC#CC(C(CCl)O)O

InChI:
InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3

InChIKey:
BPRJTLAULHNDLP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC3CC#CC#CCCCCl))O))O

Functional groups:
CC#CC#CC, CC1OC1C, CCl, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organohalogen compounds

ClassyFire Class: Halohydrins

ClassyFire Subclass: Chlorohydrins

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 2.359

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Chemical structure download