Summary

IMPPAT Phytochemical identifier: IMPHY001242

Phytochemical name: Mearnsetin

Synonymous chemical names:
mearnsetin

External chemical identifiers:
CID:10359384, ChEMBL:CHEMBL484633, ZINC:ZINC000013838618, SureChEMBL:SCHEMBL3690508, MolPort-039-337-171

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Chemical structure information

SMILES:
COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O

InChI:
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3

InChIKey:
HKEQVXVLTOSXLQ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O)))cocccO)ccc6c=O)c%10O))))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.741

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Chemical structure download