Related Searches: Puerarin

Puerarin(CAS No. 3681-99-0)

Puerarin C21H20O9 (cas 3681-99-0) Molecular Structure

3681-99-0 Structure

Identification and Related Records

【Name】
Puerarin
【CAS Registry number】
3681-99-0
【Synonyms】
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Hexitol, 1,5-anhydro-1-C-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-
Pneranin
NPI 031G
4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)- (9CI)
8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Sanguinarine citrate
Puerarin 99% (UV)
Puerariae P.E.
Pueraria lobata
Pueraria P.E
【Molecular Formula】
C21H20O9 (Products with the same molecular formula)
【Molecular Weight】
459.57838
【Inchi】
InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)
【InChIKey】
YZJVWSKJHGEIBL-UHFFFAOYSA-N
【Canonical SMILES】
C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O
【MOL File】
3681-99-0.mol

Chemical and Physical Properties

【Appearance】
Yellow brown Fine Powder
【Density】
1.642 g/cm3
【Melting Point】
187-189℃
【Boiling Point】
791.2 °C at 760 mmHg
【Refractive Index】
1.719
【Flash Point】
281.5 °C
【Water】
Soluble in water and ethanol
【Solubilities】
Soluble in water and ethanol
【Computed Properties】
Molecular Weight:459.57838 [g/mol]
Molecular Formula:C25H37N3O5
XLogP3-AA:1.7
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:13
Tautomer Count:2
Exact Mass:459.273321
MonoIsotopic Mass:459.273321
Topological Polar Surface Area:110
Heavy Atom Count:33
Formal Charge:0
Complexity:646
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:3
Effective Rotor Count:14.8
Conformer Sampling RMSD:1.4
CID Conformer Count:142

Safety and Handling

【Hazard Codes】
F,C
【Risk Statements】
R11
【Safety Statements 】
S22;S24/25

Biomedical Effects and Toxicity

【Pharmacological Action】
- Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

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