Summary

IMPPAT Phytochemical identifier: IMPHY014434

Phytochemical name: 5,6-Dihydroxy-1,3-dimethoxy-9H-xanthen-9-one

Synonymous chemical names:
1,3-dimethoxy-5,6-dihydroxyxanthone

External chemical identifiers:
CID:53439039, ChEMBL:CHEMBL3093481, ZINC:ZINC000014764388

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)oc1c(c2=O)ccc(c1O)O

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

InChIKey:
UWYJVMLBMYBZSD-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)occc6=O))cccc6O))O

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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.217

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Chemical structure download