Summary

IMPPAT Phytochemical identifier: IMPHY014105

Phytochemical name: 1,7-Dihydroxy-3,5,6-trimethoxyxanthen-9-one

Synonymous chemical names:
1,7-dihydroxy-3,5, 6-trimethoxy-xanthone, 1,7-dihydroxy-3,5,6-trimethoxyxanthone

External chemical identifiers:
CID:5491588, ZINC:ZINC000014649048

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1OC)OC)O

InChI:
InChI=1S/C16H14O7/c1-20-7-4-9(17)12-11(5-7)23-14-8(13(12)19)6-10(18)15(21-2)16(14)22-3/h4-6,17-18H,1-3H3

InChIKey:
JACQDZKEJDMRDC-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccc6OC)))OC)))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: 1.441

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Chemical structure download