Summary

IMPPAT Phytochemical identifier: IMPHY009608

Phytochemical name: 7-[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one

Synonymous chemical names:
asacoumarin a

External chemical identifiers:
CID:131751507

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Chemical structure information

SMILES:
C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC(/C=C(C(CC=C(C)C)O)/C)O

InChI:
InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14-

InChIKey:
NFXNEAJDYTXPLG-FPMGOWAVSA-N

DeepSMILES:
C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC/C=CCCC=CC)C))))O))/C)))O

Functional groups:
C/C=C(/C)C, C/C=C(C)C, CC=C(C)C, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.908

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Chemical structure download