Summary

IMPPAT Phytochemical identifier: IMPHY004938

Phytochemical name: 1,3,8-Trihydroxy-5-methoxy-xanthen-9-one

Synonymous chemical names:
1,3,8-trihydroxy-5-methoxy xanthone, 1,3,8-trihydroxy-5-methoxy-xanthone, 1,3,8-trihydroxy-5-methoxyxanthone, isobellidifolin

External chemical identifiers:
CID:5322042, ZINC:ZINC000014764437

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Chemical structure information

SMILES:
COc1ccc(c2c1oc1cc(O)cc(c1c2=O)O)O

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

InChIKey:
QNJCJDZKEAVOBJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6occcO)ccc6c%10=O)))O)))))))))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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.688

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Chemical structure download