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9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-(CAS No. 6147-11-1)

9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)- C24H26O6 (cas 6147-11-1) Molecular Structure

6147-11-1 Structure

Identification and Related Records

【Name】
9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-
【Iupac name】
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
【CAS Registry number】
6147-11-1
【Synonyms】
9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (9CI)
Mangostin(6CI,7CI)
Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (8CI)
1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone
NSC 139154
a-Mangosten
a-Mangostin
【EINECS(EC#)】
448-420-7
【Molecular Formula】
C24H26O6 (Products with the same molecular formula)
【Molecular Weight】
410.47
【Inchi】
InChI=1/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
【Canonical SMILES】
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C
【MOL File】
6147-11-1.mol

Chemical and Physical Properties

【Appearance】
Yellow powder
【Density】
1.265 g/cm3
【Melting Point】
182 °C, 455 K, 360 °F
【Boiling Point】
640.1 °C at 760 mmHg
【Refractive Index】
1.624
【Flash Point】
220.3 °C
【Computed Properties】
Molecular Weight:410.45964 [g/mol]
Molecular Formula:C24H26O6
XLogP3-AA:6.3
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:192
Exact Mass:410.172939
MonoIsotopic Mass:410.172939
Topological Polar Surface Area:96.2
Heavy Atom Count:30
Formal Charge:0
Complexity:677
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:3
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:45

Safety and Handling

【Specification】

? Mangostin (6147-11-1)?is an anti-inflammatory agent which?is isolated from Garcinia mangostana Linn. Mangostin (6147-11-1) is also known as? alpha-Mangostin ; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one ; 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- (9CI) ; Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-(8CI) ; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-on?; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one ; 1,3,6-Trihydroxy-7-méthoxy-2,8-bis(3-méthyl-2-butèn-1-yl)-9H-xanthén-9-one ; 1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone ; 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)- ; 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)- with appearance of?yellow crystalline solid.

Use and Manufacturing

【Usage】

It was isolated from Garcinia mangostana Linn (Guttiferae). It is an anti-inflammatory agent

Biomedical Effects and Toxicity

【Therapeutic Uses】
It was isolated from Garcinia mangostana Linn (Guttiferae). It is an anti-inflammatory agent

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