1.0 2010-04-08 22:14:18 UTC 2019-11-26 03:17:25 UTC FDB019357 Castalin Isolated from wood of Castanea sativa (sweet chestnut). Castalin is found in nuts. C27H20O18 632.4369 632.064963836 (1S,2S,24R,25R,29R)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione (1S,2S,24R,25R,29R)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione 34112-28-2 [H][C@]12OC(=O)C3=C([C@H]1O)C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H](CO)[C@@H](O)[C@@H]2OC3=O InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m1/s1 PPUHUWSVCUJGTD-HNBYGWOQSA-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Carboxylic acid esters Gallic acid and derivatives Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Polyols Primary alcohols Secondary alcohols Tricarboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Isochromane Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Primary alcohol Secondary alcohol Tricarboxylic acid or derivatives logp 1.14 ALOGPS logs -1.66 ALOGPS solubility 1.38e+01 g/l ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 7.24 ChemAxon pka_strongest_basic -5.4 ChemAxon iupac (1S,2S,24R,25R,29R)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione ChemAxon average_mass 632.4369 ChemAxon mono_mass 632.064963836 ChemAxon smiles [H][C@]12OC(=O)C3=C([C@H]1O)C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H](CO)[C@@H](O)[C@@H]2OC3=O ChemAxon formula C27H20O18 ChemAxon inchi InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m1/s1 ChemAxon inchikey PPUHUWSVCUJGTD-HNBYGWOQSA-N ChemAxon polar_surface_area 321.66 ChemAxon refractivity 142.08 ChemAxon polarizability 55.13 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 15 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB31746 #<Reference:0x000055ce31d18918> Nuts Unknown generic