Summary

IMPPAT Phytochemical identifier: IMPHY004809

Phytochemical name: Ardisianone

Synonymous chemical names:
ardisianone

External chemical identifiers:
CID:442721, ChEMBL:CHEMBL4552664, ChEBI:2812

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C

InChI:
InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3

InChIKey:
CVZNKLNAHBTINT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=CC=O)C=CC6=O))OC))))))))OC=O)C

Functional groups:
COC(C)=O, COC1=CC(=O)C=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.689

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Chemical structure download