Summary

IMPPAT Phytochemical identifier: IMPHY001594

Phytochemical name: Melanoxetin

Synonymous chemical names:
melanoxetin

External chemical identifiers:
CID:15560442, ChEMBL:CHEMBL3824026, SureChEMBL:SCHEMBL34972

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Chemical structure information

SMILES:
Oc1cc(ccc1O)c1oc2c(O)c(O)ccc2c(=O)c1O

InChI:
InChI=1S/C15H10O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,16-18,20-21H

InChIKey:
RHTZDFORBKRGQU-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O))))coccO)cO)ccc6c=O)c%10O

Functional groups:
c=O, cO, 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: 1.338

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Chemical structure download