General Information of the Compound
Compound ID
CP0025575
Compound Name
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid
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Synonyms
(2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
21967-41-9
31564-28-0
347Q89U4M5
5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide
5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
7-D-Glucuronic acid-5,6-dihydroxyflavone
BAICAILIN
BAICALIN
Baicalein 7-O-glucuronide
Baicalin
Baicalin hydrate
CHEBI:2981
CHEMBL485818
UNII-347Q89U4M5
beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
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Structure
Formula
C21H18O11
Molecular Weight
446.364
Canonical SMILES
O[C@H]1[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
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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
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InChIKey
IKIIZLYTISPENI-ZFORQUDYSA-N
CAS
31564-28-0
100647-26-5
21967-41-9
27462-75-5
Physicochemical Property
logP
0.1422
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
187.12
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
32

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 64982
SID: 14808371
ChEMBL ID
CHEMBL485818
Clinical Information about the Compound
Drug 1 ( BAICALIN )
Drug Name BAICALIN
Indication
Human immunodeficiency virus infection
Terminated
Target(s)
Prolyl endopeptidase (PREP)
 Target Info 
Inhibitor