Summary

IMPPAT Phytochemical identifier: IMPHY005453

Phytochemical name: 1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one

Synonymous chemical names:
1,8-dihydroxy-3,7 dimethoxy-(7-o-methylswertianin) xanthone, 1,8-dihydroxy-3,7-dimethoxy-xanthone(7-o-methylswertianin), 1,8-dihydroxy-3,7-dimethoxyxanthone

External chemical identifiers:
CID:5281653, ChEMBL:CHEMBL3704820, ChEBI:1228, ZINC:ZINC000006018929, SureChEMBL:SCHEMBL18240046, MolPort-020-005-923

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC

InChI:
InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3

InChIKey:
PUECEVJMPDNNHT-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cO)ccc6))OC

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 1.29

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Chemical structure download