1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:21 UTC FDB011737 Putranjivain A Constituent of Phyllanthus emblica (emblic). Putranjivain A is found in fruits. C46H36O31 1084.7594 1084.124054434 3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate 3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate 131959-62-1 OC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2 KCGMOSICDALEEK-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 1,2-diols 1,4-dioxepanes 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Furans Furopyrans Galloyl esters Hemiacetals Hydrocarbon derivatives Ketals Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes Oxepanes Pentacarboxylic acids and derivatives Pyrans Pyrogallols and derivatives Secondary alcohols Tetrahydrofurans m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 1,4-dioxepane 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromane Cyclic alcohol Dihydroxybenzoic acid Dioxepane Furan Furopyran Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Ketal Lactone M-hydroxybenzoic acid ester Macrolide Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentacarboxylic acid or derivatives Phenol Polyol Pyran Pyrogallol derivative Secondary alcohol Tetrahydrofuran logp 1.07 ALOGPS logs -1.03 ALOGPS solubility 1.01e+02 g/l ALOGPS logp 0.83 ChemAxon pka_strongest_acidic 7.4 ChemAxon pka_strongest_basic -5.6 ChemAxon iupac 3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.0¹,³⁸.0⁴,²³.0⁵,²⁶.0⁸,¹³.0¹⁴,¹⁹.0³³,⁴⁴.0³⁵,⁴¹.0³⁶,⁴³]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1084.7594 ChemAxon mono_mass 1084.124054434 ChemAxon smiles OC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O ChemAxon formula C46H36O31 ChemAxon inchi InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-17(51)26(56)30(22)75-46/h1-5,18-19,29,31-34,39-40,47-59,65-67H,6-8H2 ChemAxon inchikey KCGMOSICDALEEK-UHFFFAOYSA-N ChemAxon polar_surface_area 501.33 ChemAxon refractivity 233.17 ChemAxon polarizability 95.05 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 26 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 110232 Specdb::MsMs 110233 Specdb::MsMs 110234 Specdb::MsMs 177855 Specdb::MsMs 177856 Specdb::MsMs 177857 Specdb::MsMs 2812964 Specdb::MsMs 2812965 Specdb::MsMs 2812966 Specdb::MsMs 2896152 Specdb::MsMs 2896153 Specdb::MsMs 2896154 Specdb::NmrOneD 121198 Specdb::NmrOneD 121199 Specdb::NmrOneD 121200 Specdb::NmrOneD 121201 Specdb::NmrOneD 121202 Specdb::NmrOneD 121203 Specdb::NmrOneD 121204 Specdb::NmrOneD 121205 Specdb::NmrOneD 121206 Specdb::NmrOneD 121207 Specdb::NmrOneD 121208 Specdb::NmrOneD 121209 Specdb::NmrOneD 121210 Specdb::NmrOneD 121211 Specdb::NmrOneD 121212 Specdb::NmrOneD 121213 Specdb::NmrOneD 121214 Specdb::NmrOneD 121215 Specdb::NmrOneD 121216 Specdb::NmrOneD 121217 HMDB33638 #<Reference:0x00007f093c131950> Fruits Unknown generic