Summary

IMPPAT Phytochemical identifier: IMPHY004771

Phytochemical name: Baicalein 6-glucoside

Synonymous chemical names:
baicalein 6-glucoside

External chemical identifiers:
CID:44258404

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccccc2)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14?,16-,18+,19?,21+/m1/s1

InChIKey:
WTYYPLMAODUDGW-LWACGCBYSA-N

DeepSMILES:
OCCO[C@@H]OccO)cccc6O))c=O)cco6)cccccc6)))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)CC12

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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: 1.955

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Chemical structure download