Summary

IMPPAT Phytochemical identifier: IMPHY003000

Phytochemical name: Meliternatin

Synonymous chemical names:
meliternatin

External chemical identifiers:
CID:386320, ChEMBL:CHEMBL465663, ZINC:ZINC000001647149, SureChEMBL:SCHEMBL9063713

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Chemical structure information

SMILES:
COc1c2OCOc2cc2c1c(=O)c(c(o2)c1ccc2c(c1)OCO2)OC

InChI:
InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3

InChIKey:
FMZYQDFWORSVBZ-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9c=O)cco6)cccccc6)OCO5)))))))))OC

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.144

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Chemical structure download