Summary

IMPPAT Phytochemical identifier: IMPHY004735

Phytochemical name: 8-beta-D-Glucopyranosyl-4',7-dihydroxyflavone

Synonymous chemical names:
bayin

External chemical identifiers:
CID:44257569, SureChEMBL:SCHEMBL5352978

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1oc(cc2=O)c1ccc(cc1)O

InChI:
InChI=1S/C21H20O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15?,17-,18+,19?,21+/m1/s1

InChIKey:
IAEWGSIPWPKEFT-LWFUVXRESA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6occc6=O)))cccccc6))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.78

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Chemical structure download