Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010966

Phytochemical name: Baicalin

Synonymous chemical names:
baicalin, baicalein-7-glucuronide

External chemical identifiers:
CID:CID_64982, ChEMBL:CHEMBL485818, ChEBI:CHEBI:2981, ZINC:ZINC000003943903, FDASRS:347Q89U4M5, SureChEMBL:SCHEMBL285082, MolPort-001-741-407

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Chemical structure information

SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1

InChIKey:
IKIIZLYTISPENI-ZFORQUDYSA-N

DeepSMILES:
OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))cccccc6))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS041504, MSBNK-RIKEN_ReSpect-PS041505, MSBNK-Univ_Toyama-TY000034, MSBNK-RIKEN_ReSpect-PS041507, MSBNK-RIKEN_ReSpect-PS041510, MSBNK-RIKEN_ReSpect-PS041509, MSBNK-RIKEN_ReSpect-PS041511, MSBNK-Univ_Toyama-TY000025, MSBNK-RIKEN_ReSpect-PS041503, MSBNK-RIKEN_ReSpect-PS041508, MSBNK-RIKEN_ReSpect-PS041502, MSBNK-RIKEN_ReSpect-PS041506, MSBNK-RIKEN-PR100652, MSBNK-RIKEN-PR020033, MSBNK-RIKEN-PR040073, MSBNK-RIKEN-PR040074, MSBNK-RIKEN-PR040075, MSBNK-RIKEN-PR040076, MSBNK-RIKEN_ReSpect-PS041501, MSBNK-RIKEN-PR040078, MSBNK-RIKEN-PR040079, MSBNK-RIKEN-PR040080, MSBNK-RIKEN-PR100237, MSBNK-RIKEN-PR040077

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 1.719

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Chemical structure download