1.0 2010-04-08 22:13:27 UTC 2025-11-19 02:07:58 UTC FDB018029 (-)-Dioxibrassinin Alkaloid from cabbage inoculated with Pseudomonas cichorii. (-)-Dioxibrassinin is found in cauliflower and brassicas. (-)-Dioxibrassinin Dioxibrassinin C11H12N2O2S2 268.355 268.034019018 N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide 133761-64-5 CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2 InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) DXLDPLVGKCAHPY-UHFFFAOYSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carbonyl compounds Dithiocarbamic acid esters Hydrocarbon derivatives Indolines Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Sulfenyl compounds Tertiary alcohols Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Beta amino acid or derivatives Carbonyl group Carboxamide group Dihydroindole Dithiocarbamic acid ester Hydrocarbon derivative Indole or derivatives Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Secondary carboxylic acid amide Sulfenyl compound Tertiary alcohol logp 0.95 ALOGPS logs -3.63 ALOGPS solubility 6.32e-02 g/l ALOGPS logp 1.72 ChemAxon pka_strongest_acidic 7.5 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide ChemAxon average_mass 268.355 ChemAxon mono_mass 268.034019018 ChemAxon smiles CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2 ChemAxon formula C11H12N2O2S2 ChemAxon inchi InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) ChemAxon inchikey DXLDPLVGKCAHPY-UHFFFAOYSA-N ChemAxon polar_surface_area 61.36 ChemAxon refractivity 74.19 ChemAxon polarizability 27.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18486 Specdb::CMs 45951 Specdb::CMs 146515 Specdb::MsMs 74388 Specdb::MsMs 74389 Specdb::MsMs 74390 Specdb::MsMs 133761 Specdb::MsMs 133762 Specdb::MsMs 133763 Specdb::MsMs 2695074 Specdb::MsMs 2695075 Specdb::MsMs 2695076 Specdb::MsMs 2986390 Specdb::MsMs 2986391 Specdb::MsMs 2986392 HMDB38634 Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715