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4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy- (1447-88-7)

Identification
Name:4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Synonyms:6-Methylscutellarein;6-O-Methylapigenin;6-O-Methylscutellarein;Dinatin;Hispedulin;NSC122415;Salvitin;Scutellarein 6-methyl ether;Flavone,4',5,7-trihydroxy-6-methoxy- (7CI,8CI);4',5,7-Trihydroxy-6-methoxyflavone;5,7,4'-Trihydroxy-6-methoxyflavone;6-Methoxy-5,7,4'-trihydroxyflavone;6-Methoxyapigenin;
CAS:1447-88-7
Molecular Formula: C16H12O6
Molecular Weight: 300.26
InChI: InChI=1/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Molecular Structure: (C16H12O6) 6-Methylscutellarein;6-O-Methylapigenin;6-O-Methylscutellarein;Dinatin;Hispedulin;NSC122415;Salvitin...
Properties
Flash Point: 230.1 ºC
Boiling Point: 601.5 ºC at 760 mmHg
Density:1.512 g/cm3
Refractive index:1.697
Specification:

The IUPAC name of Hispidulin is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one. With the CAS registry number 1447-88-7, it is also named as 4',5,7-Trihydroxy-6-methoxyflavone. The product's category is Miscellaneous Natural Products. In addition, this chemical is partial positive allosteric modulator at the benzodiazepine receptor. It is used as brain penetrant. And it also has antifungal, antiproliferative, antioxidant and antithrombotic properties.

The other characteristics of Hispidulin can be summarized as: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 8.4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 153.57; (8)ACD/KOC (pH 7.4): 11; (9)H bond acceptors: 6; (10)H bond donors: 3; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 76.53 cm3; (15)Molar Volume: 198.5 cm3; (16)Polarizability: 30.33×10-24cm3; (17)Surface Tension: 72.8 dyne/cm; (18)Density: 1.512 g/cm3; (19)Flash Point: 230.1 °C; (20)Enthalpy of Vaporization: 92.8 kJ/mol; (21)Boiling Point: 601.5 °C at 760 mmHg; (22)Vapour Pressure: 4.61E-15 mmHg at 25 °C

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\1c3c(O)c(OC)c(O)cc3O/C(=C/1)c2ccc(O)cc2
(2)InChI:InChI=1/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
(3)InChIKey:IHFBPDAQLQOCBX-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
(5)Std. InChIKey:IHFBPDAQLQOCBX-UHFFFAOYSA-N

Biological Activity: Partial positive allosteric modulator at the benzodiazepine receptor (IC 50 = 1.3 μ M for inhibition of flumazenil binding); natural sage flavone. Stimulates GABA-induced chloride currents in Xenopus oocytes expressing α 1 α 2-, α 3-, α 5- or α 6- β 2 γ 2S GABA A receptors. Brain penetrant; oral administration reduces seizures in a gerbil model of epilepsy. Also has antifungal, antiproliferative, antioxidant and antithrombotic properties.
Flash Point: 230.1 ºC
Safety Data
 

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