1.0 2010-04-08 22:10:09 UTC 2019-11-26 03:06:44 UTC FDB012416 12alpha-Hydroxyerosone Constituent of Pachyrrhizus erosus (yam bean). 12alpha-Hydroxyerosone is found in jicama and pulses. 6a,13a-Dihydro-13a-hydroxy-2,3-dimethoxy[1]benzopyrano[3,4-b]furo[3,2-g][1]benzopyran-13(6H)-one, 9CI C20H16O7 368.3368 368.089602866 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one 66322-32-5 COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1 InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3 SXKFYDWIBCRCRI-UHFFFAOYSA-N belongs to the class of organic compounds known as rotenones. These are rotenoids with a structure based on a 6a,12a-dihydrochromeno[3,4-b]chromen-12(6H)-one skeleton. Rotenones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Rotenoids Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzofurans Furanochromones Furans Heteroaromatic compounds Hydrocarbon derivatives Isoflavanones Organic oxides Oxacyclic compounds Tertiary alcohols 1-benzopyran Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzofuran Benzopyran Chromane Chromone Ether Furan Furanochromone Heteroaromatic compound Hydrocarbon derivative Isoflavan Isoflavanone Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Rotenone or derivatives Tertiary alcohol Rotenoid flavonoids logp 2.27 ALOGPS logs -3.32 ALOGPS solubility 1.78e-01 g/l ALOGPS melting_point Mp 282-283° dec. logp 1.97 ChemAxon pka_strongest_acidic 11.04 ChemAxon pka_strongest_basic -3 ChemAxon iupac 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one ChemAxon average_mass 368.3368 ChemAxon mono_mass 368.089602866 ChemAxon smiles COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1 ChemAxon formula C20H16O7 ChemAxon inchi InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3 ChemAxon inchikey SXKFYDWIBCRCRI-UHFFFAOYSA-N ChemAxon polar_surface_area 87.36 ChemAxon refractivity 92.91 ChemAxon polarizability 36.96 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22823 Specdb::CMs 43731 Specdb::CMs 174030 Specdb::MsMs 72891 Specdb::MsMs 72892 Specdb::MsMs 72893 Specdb::MsMs 131919 Specdb::MsMs 131920 Specdb::MsMs 131921 Specdb::MsMs 3039601 Specdb::MsMs 3039602 Specdb::MsMs 3039603 Specdb::MsMs 3100893 Specdb::MsMs 3100894 Specdb::MsMs 3100895 HMDB34141 #<Reference:0x000055ce31c591f8> Jicama Type 1 specific Pachyrhizus erosus 109171 Pulses Unknown generic