Basic information
- Name:
4H-1-Benzopyran-4-one,3,7-bis[(6-deoxy-a-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
- Superlist Name:
- Kaempferitrin
- CAS No.:
482-38-2
- Molecular Structure:
![Molecular Structure of 482-38-2 (4H-1-Benzopyran-4-one,3,7-bis[(6-deoxy-a-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-)](http://www.lookchem.com/300w/2010/0621/482-38-2.jpg)
- Formula:
- C27H30O14
- Molecular Weight:
- 578.52
- Synonyms:
- Kaempferitrin(6CI,7CI,8CI);Kaempferol 3,7-O-a-L-dirhamnopyranoside;Kaempferol 3,7-bisrhamnoside;Kaempferol3,7-di-O-rhamnopyranoside;Kaempferol 3,7-di-O-rhamnoside;Kaempferol 3,7-di-O-a-L-rhamnopyranoside;Kaempferol3,7-di-O-a-rhamnopyranoside;Kaempferol3,7-di-a-L-rhamnopyranoside;Kaempferol3,7-dirhamnoside;Kaempferol 3,7-a-L-dirhamnoside;Kaempferol 3-O-rhamnoside 7-O-rhamnoside;Kaempferol 3-O-a-L-rhamnopyranoside-7-O-a-L-rhamnopyranoside;Kaempferol3-O-a-L-rhamnopyranosyl-7-O-a-L-rhamnopyranoside;Kaempferol-3,7-O-a-L-dirhamnoside;Kaempherol 3,7-bis(a-L-rhamnoside);Lespedin;Lespenephryl;
- Density:
- 1.7 g/cm3
- Boiling Point:
- 908.6 °C at 760 mmHg
- Flash Point:
- 302.8 °C
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Specification
The CAS register number of Kaempferitrin is 482-38-2. It also can be called as 3,7-bis[(6-deoxy-beta-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one and the IUPAC name about this chemical is 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one. The molecular formula about this chemical is C27H30O14 and the molecular weight is 578.52. Classification code about this chemical are Drug / Therapeutic Agent and Mutation data. This chemical can be isolated from the leaves of Hedyotis verticillata.
Physical properties about Kaempferitrin are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 0.07; (5)ACD/BCF (pH 5.5): 7.25; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 128.33; (8)ACD/KOC (pH 7.4): 4.93; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 137.06Å2; (13)Index of Refraction: 1.725; (14)Molar Refractivity: 135.1 cm3; (15)Molar Volume: 340.2 cm3; (16)Polarizability: 53.56x10-24cm3; (17)Surface Tension: 103.6 dyne/cm; (18)Enthalpy of Vaporization: 138.4 kJ/mol; (19)Boiling Point: 908.6 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c5c(O)cc(O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)cc5O/C(c2ccc(O)cc2)=C4/O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O
(2)InChI: InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
(3)InChIKey: PUPKKEQDLNREIM-QNSQPKOQBG
(4)Std. InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
(5)Std. InChIKey: PUPKKEQDLNREIM-QNSQPKOQSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 2gm/kg (2000mg/kg) | Pharmaceutical Chemistry Journal Vol. 19, Pg. 326, 1985. |