1.0 2010-04-08 22:13:57 UTC 2019-11-26 03:16:43 UTC FDB018810 Heterophylliin E Isolated from the leaf of Corylus heterophylla (Siberian filbert). Heterophylliin E is found in nuts. C40H28O25 908.6353 908.091966446 (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate 135309-00-1 O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1 AQPVGKAQOQGNBT-STDHGLENSA-N belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Cyanogenic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds Acetals Benzene and substituted derivatives Disaccharides Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Carbonitrile Cyanogenic glycoside Disaccharide Hydrocarbon derivative Monocyclic benzene moiety Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol a small molecule logp 3.03 ALOGPS logs -2.65 ALOGPS solubility 2.02e+00 g/l ALOGPS logp 2.17 ChemAxon pka_strongest_acidic 6.58 ChemAxon pka_strongest_basic -6.2 ChemAxon iupac (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate ChemAxon average_mass 908.6353 ChemAxon mono_mass 908.091966446 ChemAxon smiles O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 ChemAxon formula C40H28O25 ChemAxon inchi InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1 ChemAxon inchikey AQPVGKAQOQGNBT-STDHGLENSA-N ChemAxon polar_surface_area 420.79 ChemAxon refractivity 205.83 ChemAxon polarizability 81.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB39268 #<Reference:0x000055ce32373740> Nuts Unknown generic