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Baicalin(CAS No. 21967-41-9)

Baicalin C21H18O11 (cas 21967-41-9) Molecular Structure

21967-41-9 Structure

Identification and Related Records

【Name】
Baicalin
【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
【CAS Registry number】
21967-41-9
【Synonyms】
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
Baicalein 7-O-glucuronide
7-D-glucuronic acid-5,6-dihydroxyflavone
TJN-151
baicalin, Baical Skullcap Root extract
【Molecular Formula】
C21H18O11 (Products with the same molecular formula)
【Molecular Weight】
446.36
【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
【Canonical SMILES】
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
【Isomers 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
【MOL File】
21967-41-9.mol

Chemical and Physical Properties

【Appearance】
Yellow powder
【Density】
1.737 g/cm3
【Melting Point】
202-205oC
【Boiling Point】
836.6 oCat 760 mmHg
【Flash Point】
297.2oC
【Alpha】
-85 o (C=1, DMSO)
【Computed Properties】
Molecular Weight:446.36102 [g/mol]
Molecular Formula:C21H18O11
XLogP3-AA:1.1
H-Bond Donor:6
H-Bond Acceptor:11
Rotatable Bond Count:4
Tautomer Count:10
Exact Mass:446.084911
MonoIsotopic Mass:446.084911
Topological Polar Surface Area:183
Heavy Atom Count:32
Formal Charge:0
Complexity:748
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:9
Feature 3D Donor Count:5
Feature 3D Anion Count:1
Feature 3D Ring Count:4
Effective Rotor Count:5.2
Conformer Sampling RMSD:0.8
CID Conformer Count:83

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36
【Safety】

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: LZ5776910

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs that are used to treat asthma.
- Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
- Anti-inflammatory agents that are not steroids. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They are used primarily in the treatment of chronic arthritic conditions and certain soft tissue disorders associated with pain and inflammation. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects. Certain NSAIDs also may inhibit lipoxygenase enzymes or TYPE C PHOSPHOLIPASES or may modulate T-cell function. (AMA Drug Evaluations Annual, 1994, p 1814-5)
- Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

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