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Baicalin

CAT: 0127-BUP14961-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14961-01Size:100 mg
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CAS Number
21967-41-9
Synonyms
Baicalein 7-O-ß-D-glucuronide
Purity
=90%
Smiles
OC1=C2C(OC(=CC2=O)C3=CC=CC=C3)=CC(O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)=C1O

Chemical Information

Baicalin

Baicalin is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It is an active ingredient of Chinese herbal medicine Scutellaria baicalensis. It has a role as an antiatherosclerotic agent, an anticoronaviral agent, an EC 2.7.7.48 (RNA-directed RNA polymerase) inhibitor, a ferroptosis inhibitor, an antioxidant, an antibacterial agent, a non-steroidal anti-inflammatory drug, an antineoplastic agent, a prodrug, a neuroprotective agent, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a plant metabolite and a cardioprotective agent. It is a glucosiduronic acid, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It is functionally related to a baicalein. It is a conjugate acid of a baicalin(1-).

CAS Number21967-41-9
PubChem CID64982
IUPAC Name(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC21H18O11
Molecular Weight446.4
XLogP1.1
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity748
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)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
Chemical Structure
2D Structure
2D structure of Baicalin
CAS: 21967-41-9
CID: 64982
Formula: C21H18O11
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP31.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass446.08491139
Monoisotopic Mass446.08491139
Topological Polar Surface Area183 Ų
Heavy Atom Count32
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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