Summary

IMPPAT Phytochemical identifier: IMPHY012865

Phytochemical name: 1,5,6-Trihydroxy-3,7-dimethoxyxanthone

Synonymous chemical names:
1,5,6-trihydroxy-3,7-dimethoxy-xanthone, 1,5,6-trihydroxy-3,7-dimethoxyxanthone

External chemical identifiers:
CID:5479778, ZINC:ZINC000014649032

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Chemical structure information

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

InChI:
InChI=1S/C15H12O7/c1-20-6-3-8(16)11-9(4-6)22-15-7(12(11)17)5-10(21-2)13(18)14(15)19/h3-5,16,18-19H,1-2H3

InChIKey:
UBCXIVCXMABZNZ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccc6O))O))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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.388

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Chemical structure download