Summary

IMPPAT Phytochemical identifier: IMPHY013268

Phytochemical name: Melannein

Synonymous chemical names:
melannein

External chemical identifiers:
CID:15560441, ChEMBL:CHEMBL1801610, ChEBI:67395, ZINC:ZINC000013340179

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)oc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3

InChIKey:
XZOXEPMJIGHPMG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))ccc=O)occ6ccO)cc6)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Neoflavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Neoflavonoids

NP-Likeness score: 0.671

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Chemical structure download