3-Isomangostin

Catalog	BBC19275468
CAS	19275-46-8
Structure
Description	3-Isomangostin, extracted from Garciniamangostana.L. shell, is a potent MutT homologue 1 (MTH1) inhibitor with an IC50 value of 52 nM. 3-Isomangostin would be an attractive chemical tool for the development of anticancer agents.
Synonyms	3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one
IUPAC Name	5,9-Dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
Molecular Weight	410.46
Molecular Formula	C24H26O6
Canonical SMILES	CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C
InChI	InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChI Key	KJCDBAVVDILRMP-UHFFFAOYSA-N
Boiling Point	615.9±55.0 °C
Melting Point	155-160 °C
Purity	98%
Density	1.257 g/ml
Appearance	Powder
Storage	4°C, protect from light*In solvent : -80°C, 6 months; -20°C, 1 month (protect from light).
pKa	7.04±0.40