1.0 2010-04-08 22:14:14 UTC 2019-11-26 03:17:20 UTC FDB019256 Psidinin C Isolated from the bark of Psidium guajava (guava). Psidinin C is found in fruits and guava. C55H38O31 1194.8716 1194.139704498 (10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate (10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate 145826-28-4 [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@@H](O)[C@H](OC4=C21)C1=CC(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2/t25-,27-,33-,34?,44-,46-,47+,48+,55?/m1/s1 NIFMLTJCPJDRJC-CIMVVWNWSA-N belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Complex tannins Organic compounds Phenylpropanoids and polyketides Tannins Complex tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 8-prenylated flavans Alkyl aryl ethers Benzoyl derivatives Carboxylic acid esters Coumarans Delta valerolactones Enols Epigallocatechins Galloyl esters Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxanes Pentacarboxylic acids and derivatives Polyols Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 8-prenylated flavan Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechin Chromane Complex tannin Coumaran Delta valerolactone Delta_valerolactone Enol Epigallocatechin Ether Flavan Flavan-3-ol Flavonoid Gallic acid or derivatives Galloyl ester Hydrocarbon derivative Hydroxyflavonoid Ketone Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentacarboxylic acid or derivatives Phenol Polyol Pyrogallol derivative Secondary alcohol logp 3.42 ALOGPS logs -2.83 ALOGPS solubility 1.76e+00 g/l ALOGPS logp 3.37 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (10R,11R)-10-[(8R,9R,13R,14S,15R)-5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.0^{1,13}.0^{3,12}.0^{6,11}.0^{18,23}.0^{24,27}]nonacosa-3(12),4,6(11),18,20,22,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1194.8716 ChemAxon mono_mass 1194.139704498 ChemAxon smiles [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@@H](O)[C@H](OC4=C21)C1=CC(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C55H38O31 ChemAxon inchi InChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40(70)28(14)29-15(52(77)83-46)7-23(62)38(68)41(29)71/h1-4,6-9,25,27,33-34,44,46-48,56-73H,5,10H2/t25-,27-,33-,34?,44-,46-,47+,48+,55?/m1/s1 ChemAxon inchikey NIFMLTJCPJDRJC-CIMVVWNWSA-N ChemAxon polar_surface_area 531.17 ChemAxon refractivity 276.88 ChemAxon polarizability 107.5 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 26 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB39628 #<Reference:0x000055ce324364e8> Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290