1.0 2010-04-08 22:10:51 UTC 2019-11-26 03:08:52 UTC FDB013694 12alpha-Hydroxymunduserone Constituent of Pachyrrhizus erosus (yam bean). 12alpha-Hydroxymunduserone is found in jicama and pulses. 12a-Hydroxymunduserone C19H18O7 358.342 358.10525293 12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one 12a-hydroxymunduserone 66280-24-8 COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2 InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3 APAWOEBSLLGWDF-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 Chromones 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 Benzopyran Chromane Chromone Ether Hydrocarbon derivative Isoflavan Isoflavanone Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Rotenone or derivatives Tertiary alcohol Rotenoid flavonoids logp 1.98 ALOGPS logs -3.17 ALOGPS solubility 2.40e-01 g/l ALOGPS melting_point Mp 300° logp 1.65 ChemAxon pka_strongest_acidic 11.08 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one ChemAxon average_mass 358.342 ChemAxon mono_mass 358.10525293 ChemAxon smiles COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2 ChemAxon formula C19H18O7 ChemAxon inchi InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3 ChemAxon inchikey APAWOEBSLLGWDF-UHFFFAOYSA-N ChemAxon polar_surface_area 83.45 ChemAxon refractivity 90.53 ChemAxon polarizability 36.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17282 Specdb::CMs 44173 Specdb::CMs 167010 Specdb::MsMs 71355 Specdb::MsMs 71356 Specdb::MsMs 71357 Specdb::MsMs 130005 Specdb::MsMs 130006 Specdb::MsMs 130007 Specdb::MsMs 2733000 Specdb::MsMs 2733001 Specdb::MsMs 2733002 Specdb::MsMs 2972541 Specdb::MsMs 2972542 Specdb::MsMs 2972543 HMDB35070 #<Reference:0x00007f093c161df8> Jicama Type 1 specific Pachyrhizus erosus 109171 Pulses Unknown generic