Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013547

Phytochemical name: 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate

Synonymous chemical names:
acetylpanaxydol

External chemical identifiers:
CID:CID_129509

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Chemical structure information

SMILES:
CCCCCCCC1OC1CC#CC#CC(OC(=O)C)C=C

InChI:
InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3

InChIKey:
TZXIQFAHBPZOMM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC3CC#CC#CCOC=O)C)))C=C

Functional groups:
CC1OC1C, CC#CC#CC, COC(C)=O, C=CC

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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: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 2.499

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Chemical structure download