1.0 2010-04-08 22:15:44 UTC 2019-11-26 03:20:27 UTC FDB021497 3-Isomangostin Constituent of Garcinia mangostana (mangosteen). 3-Isomangostin is found in fruits and purple mangosteen. 3-Isomangostin C24H26O6 410.4596 410.172938564 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one 3-isomangostin 19275-46-8 COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C 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 KJCDBAVVDILRMP-UHFFFAOYSA-N belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 8-prenylated xanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pyranochromenes Pyranones and derivatives Pyranoxanthones Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran 8-prenylated xanthone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Chromone Ether Heteroaromatic compound Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Pyran Pyranochromene Pyranone Pyranoxanthone Vinylogous acid logp 4.58 ALOGPS logs -4.80 ALOGPS solubility 6.58e-03 g/l ALOGPS melting_point Mp 155-160° (154-155°) logp 5.6 ChemAxon pka_strongest_acidic 7.83 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one ChemAxon average_mass 410.4596 ChemAxon mono_mass 410.172938564 ChemAxon smiles COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C ChemAxon formula C24H26O6 ChemAxon 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 ChemAxon inchikey KJCDBAVVDILRMP-UHFFFAOYSA-N ChemAxon polar_surface_area 85.22 ChemAxon refractivity 114.91 ChemAxon polarizability 45.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22360 Specdb::CMs 47366 Specdb::CMs 130904 Specdb::CMs 138638 Specdb::MsMs 12845 Specdb::MsMs 12846 Specdb::MsMs 12847 Specdb::MsMs 19517 Specdb::MsMs 19518 Specdb::MsMs 19519 Specdb::MsMs 2670390 Specdb::MsMs 2670391 Specdb::MsMs 2670392 Specdb::MsMs 3008431 Specdb::MsMs 3008432 Specdb::MsMs 3008433 HMDB41521 #<Reference:0x000055ce323a2630> Fruits Unknown generic Purple mangosteen Type 1 specific Garcinia mangostana 58228