1.0 2010-04-08 22:13:16 UTC 2019-11-26 03:15:08 UTC FDB017737 Diellagilactone Constituent of the pericarp of pomegranate (Punica granatum). Diellagilactone is found in fruits. 2,2',3,3',7,7',8,8'-Octahydroxy-[1,1'-bi[1]benzopyrano[5,4,3-cde][1]benzopyran]-5,5',10,10'-tetrone, 9CI 3,3'-Diellagic acid C28H10O16 602.3694 601.996884272 6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione 6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione 153816-55-8 OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H UFZXXHKUASPQQT-UHFFFAOYSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Biphenols Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Aromatic heteropolycyclic compound Benzenoid Benzopyran Biphenol Coumarin Ellagic_acid Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone logp 3.08 ALOGPS logs -3.39 ALOGPS solubility 2.43e-01 g/l ALOGPS logp 4.31 ChemAxon pka_strongest_acidic 4.96 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione ChemAxon average_mass 602.3694 ChemAxon mono_mass 601.996884272 ChemAxon smiles OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O ChemAxon formula C28H10O16 ChemAxon inchi InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H ChemAxon inchikey UFZXXHKUASPQQT-UHFFFAOYSA-N ChemAxon polar_surface_area 267.04 ChemAxon refractivity 140.29 ChemAxon polarizability 53.59 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86634 Specdb::MsMs 86635 Specdb::MsMs 86636 Specdb::MsMs 148971 Specdb::MsMs 148972 Specdb::MsMs 148973 Specdb::MsMs 2692388 Specdb::MsMs 2692389 Specdb::MsMs 2692390 Specdb::MsMs 2990375 Specdb::MsMs 2990376 Specdb::MsMs 2990377 Specdb::CMs 11658 Specdb::CMs 45795 Specdb::CMs 467355 Specdb::CMs 467356 Specdb::CMs 467357 Specdb::CMs 467358 Specdb::CMs 467359 Specdb::CMs 467360 Specdb::CMs 467361 Specdb::CMs 467362 Specdb::CMs 467363 Specdb::CMs 467364 Specdb::CMs 467365 Specdb::CMs 467366 Specdb::CMs 467367 Specdb::CMs 467368 Specdb::CMs 467369 Specdb::CMs 467370 Specdb::CMs 467371 Specdb::CMs 467372 Specdb::CMs 467373 Specdb::CMs 467374 Specdb::CMs 467375 Specdb::CMs 467376 Specdb::CMs 467377 HMDB38386 #<Reference:0x000055ce327f4ad0> Fruits Unknown generic