Summary

IMPPAT Phytochemical identifier: IMPHY006294

Phytochemical name: 2H-1-Benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-

Synonymous chemical names:
lawinal

External chemical identifiers:
CID:597204, SureChEMBL:SCHEMBL3543073

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Chemical structure information

SMILES:
O=Cc1c(O)c(C)c2c(c1O)C(=O)CC(O2)c1ccccc1

InChI:
InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3

InChIKey:
OPZHOLABNKMTHG-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cC)ccc6O))C=O)CCO6)cccccc6

Functional groups:
cC(C)=O, cC=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

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: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.76

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Chemical structure download