1.0 2010-04-08 22:15:09 UTC 2015-07-21 06:46:58 UTC FDB020615 11-Hydroxytubotaiwine Alkaloid from cultured cells of Aspidosperma quebracho-blanco (quebracho) 11-Hydroxytubotaiwine C20H24N2O3 340.4162 340.178692644 methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3 ILEBWSZOKJHVSX-UHFFFAOYSA-N belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. Strychnos alkaloids Organic compounds Alkaloids and derivatives Strychnos alkaloids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Amino acids and derivatives Aralkylamines Aspidospermatan-type alkaloids Azacyclic compounds Carbazoles Carbonyl compounds Enamines Enoate esters Hydrocarbon derivatives Indolines Indolizidines Methyl esters Monocarboxylic acids and derivatives N-alkylpyrrolidines Organic oxides Organopnictogen compounds Piperidines Secondary alkylarylamines Trialkylamines Vinylogous amides 1-hydroxy-2-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Amine Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Aspidosperma alkaloid Azacycle Benzenoid Carbazole Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydroindole Enamine Enoate ester Hydrocarbon derivative Indole or derivatives Indolizidine Methyl ester Monocarboxylic acid or derivatives N-alkylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Pyrrolidine Secondary aliphatic/aromatic amine Secondary amine Stemmadenine-skeleton Tertiary aliphatic amine Tertiary amine Vinylogous amide logp 2.85 ALOGPS logs -2.83 ALOGPS solubility 5.06e-01 g/l ALOGPS logp 0.52 ChemAxon pka_strongest_acidic 7.16 ChemAxon pka_strongest_basic 12.63 ChemAxon iupac methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate ChemAxon average_mass 340.4162 ChemAxon mono_mass 340.178692644 ChemAxon smiles CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC ChemAxon formula C20H24N2O3 ChemAxon inchi InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3 ChemAxon inchikey ILEBWSZOKJHVSX-UHFFFAOYSA-N ChemAxon polar_surface_area 61.8 ChemAxon refractivity 97.82 ChemAxon polarizability 37.4 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 297862 Specdb::MsMs 297863 Specdb::MsMs 297864 Specdb::MsMs 339496 Specdb::MsMs 339497 Specdb::MsMs 339498 Specdb::MsMs 2312876 Specdb::MsMs 2312877 Specdb::MsMs 2312878 Specdb::MsMs 2653190 Specdb::MsMs 2653191 Specdb::MsMs 2653192 Specdb::CMs 14439 Specdb::CMs 46975 Specdb::CMs 145806 HMDB40799 #<Reference:0x000055ce32488090>