Summary

IMPPAT Phytochemical identifier: IMPHY003757

Phytochemical name: 9-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one

Synonymous chemical names:
clausenacoumarine, dehydroindicolactone, indicolactone

External chemical identifiers:
CID:6439823, SureChEMBL:SCHEMBL19346055, MolPort-001-741-436

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Chemical structure information

SMILES:
C/C(=CCOc1c2occc2cc2c1oc(=O)cc2)/CC1C=C(C(=O)O1)C

InChI:
InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5+

InChIKey:
XVVBVBKVMMNZHB-LFYBBSHMSA-N

DeepSMILES:
C/C=CCOccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC=O)O5))C

Functional groups:
C/C=C(/C)C, CC1=CCOC1=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CC=CCOc2c3occc3cc3ccc(=O)oc23)O1

Scaffold Graph/Node level:
OC1CCC(CCCCOC2C3OCCC3CC3CCC(O)OC32)O1

Scaffold Graph level:
CC1CCC(CCCCCC2C3CCCC3CC3CCC(C)CC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.178

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Chemical structure download