Summary

IMPPAT Phytochemical identifier: IMPHY005926

Phytochemical name: 1-Hydroxy-3,5,8-trimethoxyxanthen-9-one

Synonymous chemical names:
1-hydroxy-3,5,8-tri-methoxy-xanthone, 1-hydroxy-3,5,8-trimethoxyxanthone

External chemical identifiers:
CID:5378285

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)ccc1OC

InChI:
InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-16-11(21-3)5-4-10(20-2)14(16)15(13)18/h4-7,17H,1-3H3

InChIKey:
WSRRHFFQNVXIKF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cOC))ccc6OC

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: 1.204

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Chemical structure download