Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002690

Phytochemical name: Oroxylin A

Synonymous chemical names:
oroxylin-a, 6-methylether of baicalein, oroxylin a, Oroxylin A, oroxylin, Oroxylin

External chemical identifiers:
CID:CID_5320315, ChEMBL:CHEMBL183513, ChEBI:CHEBI:61668, ZINC:ZINC000005998558, FDASRS:53K24Z586G, SureChEMBL:SCHEMBL431423, MolPort-019-937-219

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1

InChI:
InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3

InChIKey:
LKOJGSWUMISDOF-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6

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

Link to spectral information:
MSBNK-BS-BS003966, MSBNK-BS-BS003965, MSBNK-BS-BS003964, MSBNK-BS-BS003961, MSBNK-BS-BS003962, MSBNK-BS-BS003963

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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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.315

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Chemical structure download