Phyto4Health

Baicalin

Representations & DB's id
ChEBI: CHEBI:2981
ChEMBL: CHEMBL485818
PubChem: 64982
IUPAC: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Standard 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
Standard InChI Key: IKIIZLYTISPENI-ZFORQUDYSA-N
SMILES: OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties
AlogP: 0.14
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 6
Rotatable bonds: 4
Number of rings: 4
Molecular Weight: 446.08
Topological polar surface area: 183
Number of aromatic rings: 3
Fsp3: 0.238
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantPrunus persica
RhizomaRheum palmatum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others34 %Canalicular multispecific organic anion transporter 1Q92887
IC50200000 nMSerotonin 7 (5-HT7) receptorP34969
IC5012000 nMProlyl endopeptidaseP48147
Others60 %Prolyl endopeptidaseP48147
Others61 %Prolyl endopeptidaseP48147
Others67 %Prolyl endopeptidaseP48147
Others81 %Prolyl endopeptidaseP48147
Others83 %Prolyl endopeptidaseP48147
Others87 %Prolyl endopeptidaseP48147
IC5012300 nMProlyl endopeptidaseP48147
Others45.2 %Estrogen receptor alphaP03372
Others71.7 %Estrogen receptor alphaP03372
Others59.1 %Solute carrier organic anion transporter family member 2B1O94956
Others20.9 %Solute carrier organic anion transporter family member 1B3Q9NPD5
Others27.6 %Solute carrier organic anion transporter family member 1B1Q9Y6L6