Summary

IMPPAT Phytochemical identifier: IMPHY014213

Phytochemical name: 1-Methoxy-3,5,6-trihydroxyxanthone

Synonymous chemical names:
1-methoxy-3,5,6-trihydroxyxanthone

External chemical identifiers:
CID:11277329, ZINC:ZINC000014764382

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(=O)c1c(o2)c(O)c(cc1)O

InChI:
InChI=1S/C14H10O6/c1-19-9-4-6(15)5-10-11(9)12(17)7-2-3-8(16)13(18)14(7)20-10/h2-5,15-16,18H,1H3

InChIKey:
RPWWZFGIMKOBGX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=O)cco6)cO)ccc6))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: 1.632

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Chemical structure download