1.0 2010-04-08 22:13:49 UTC 2019-11-26 03:16:23 UTC FDB018601 Demethylbatatasin IV Isolated from Dioscorea alata (greater yam), Dioscorea bulbifera (air potato) and Dioscorea rotundata (white guinea yam) infected with Botryodiplodia theobromae. Demethylbatatasin IV is found in root vegetables. 2',3,5-Trihydroxybibenzyl 5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol Demethylbatatasin IV C14H14O3 230.2592 230.094294314 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol demethylbatatasin IV 113276-63-4 OC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1 InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 QNLYZTMYRVYPMN-UHFFFAOYSA-N belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic compounds Phenylpropanoids and polyketides Stilbenes Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Hydrocarbon derivatives Organooxygen compounds Resorcinols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Resorcinol Stilbene Bibenzyls Diphenyl ethers, biphenyls, dibenzyls and stilbenes Diphenyl ethers, biphenyls, dibenzyls and stilbenes stilbenoid logp 2.38 ALOGPS logs -3.31 ALOGPS solubility 1.12e-01 g/l ALOGPS logp 3.6 ChemAxon pka_strongest_acidic 9.3 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol ChemAxon average_mass 230.2592 ChemAxon mono_mass 230.094294314 ChemAxon smiles OC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1 ChemAxon formula C14H14O3 ChemAxon inchi InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 ChemAxon inchikey QNLYZTMYRVYPMN-UHFFFAOYSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 66.34 ChemAxon polarizability 24.61 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22391 Specdb::CMs 46258 Specdb::CMs 151858 Specdb::MsMs 80886 Specdb::MsMs 80887 Specdb::MsMs 80888 Specdb::MsMs 141873 Specdb::MsMs 141874 Specdb::MsMs 141875 Specdb::MsMs 2781574 Specdb::MsMs 2781575 Specdb::MsMs 2781576 Specdb::MsMs 2926846 Specdb::MsMs 2926847 Specdb::MsMs 2926848 HMDB39097 #<Reference:0x000055ce300f5fd8> Root vegetables Unknown generic