Summary

IMPPAT Phytochemical identifier: IMPHY003498

Phytochemical name: Pedalitin

Synonymous chemical names:
3',4',5,7,-tetrahydroxy-6-methoxy flavone=pedalitin, pedalitin, pedalitin(5,7,3,4-tetrahydroxy-6-methoxy flavone)

External chemical identifiers:
CID:31161, ChEMBL:CHEMBL476314, ChEBI:7947, ZINC:ZINC000000898959, SureChEMBL:SCHEMBL6240689, MolPort-039-338-424

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3

InChIKey:
QWUHUBDKQQPMQG-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10O))O)))))cccccc6)O))O

Functional groups:
c=O, cO, cOC, 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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.414

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Chemical structure download