1.0 2010-04-08 22:11:42 UTC 2019-11-26 03:11:17 UTC FDB015207 Prodelphinidin A1 Constituent of Phyllanthus emblica (emblic). Prodelphinidin A1 is found in fruits. Epigallocatechin-(2b->7,4b->8)-gallocatechin Prodelphinidin A1 C30H24O14 608.5032 608.116605476 5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol OC1CC2=C(O)C=C3OC4(OC5=CC(O)=CC(O)=C5C(C4O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2 SJDDGZBVGOKCKT-UHFFFAOYSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids A-type proanthocyanidins Alkyl aryl ethers Benzene and substituted derivatives Epigallocatechins Hydrocarbon derivatives Ketals Oxacyclic compounds Polyols Pyranochromenes Pyranoflavonoids Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid A-type proanthocyanidin Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Chromane Epigallocatechin Ether Flavan Flavan-3-ol Hydrocarbon derivative Hydroxyflavonoid Ketal Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Proanthocyanidin Pyranochromene Pyranoflavonoid Pyrogallol derivative Secondary alcohol logp 2.25 ALOGPS logs -3.45 ALOGPS solubility 2.14e-01 g/l ALOGPS logp 2.98 ChemAxon pka_strongest_acidic 8.42 ChemAxon pka_strongest_basic -5.2 ChemAxon iupac 5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol ChemAxon average_mass 608.5032 ChemAxon mono_mass 608.116605476 ChemAxon smiles OC1CC2=C(O)C=C3OC4(OC5=CC(O)=CC(O)=C5C(C4O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C30H24O14 ChemAxon inchi InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2 ChemAxon inchikey SJDDGZBVGOKCKT-UHFFFAOYSA-N ChemAxon polar_surface_area 250.22 ChemAxon refractivity 148.16 ChemAxon polarizability 58.56 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 14 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9581 Specdb::MsMs 9582 Specdb::MsMs 9583 Specdb::MsMs 16253 Specdb::MsMs 16254 Specdb::MsMs 16255 Specdb::MsMs 2435425 Specdb::MsMs 2435426 Specdb::MsMs 2435427 Specdb::MsMs 2527242 Specdb::MsMs 2527243 Specdb::MsMs 2527244 Specdb::CMs 17407 Specdb::CMs 44824 Specdb::CMs 481981 Specdb::CMs 481982 Specdb::CMs 481983 Specdb::CMs 481984 Specdb::CMs 481985 Specdb::CMs 481986 Specdb::CMs 481987 Specdb::CMs 481988 Specdb::CMs 481989 Specdb::CMs 481990 Specdb::CMs 481991 Specdb::CMs 481992 Specdb::CMs 481993 Specdb::CMs 481994 Specdb::CMs 481995 Specdb::CMs 481996 Specdb::CMs 481997 Specdb::CMs 481998 Specdb::CMs 481999 Specdb::CMs 482000 Specdb::CMs 482001 Specdb::CMs 482002 Specdb::CMs 482003 HMDB36336 #<Reference:0x000055ce317fc358> Fruits Unknown generic