Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004505

Phytochemical name: Ombuin

Synonymous chemical names:
ombuin, Ombuin

External chemical identifiers:
CID:CID_5320287, ChEMBL:CHEMBL75589, ChEBI:CHEBI:67493, ZINC:ZINC000001645590, FDASRS:Z3K3F0YR3W, SureChEMBL:SCHEMBL1252211, MolPort-039-338-131

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC

InChI:
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3

InChIKey:
BWORNNDZQGOKBY-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))O))cccccc6)O))OC

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

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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: 1.284

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Chemical structure download