1.0 2010-04-08 22:13:02 UTC 2019-11-26 03:14:42 UTC FDB017355 (±)-Sphaerosin Isolated from Lablab niger (hyacinth bean). (±)-Sphaerosin is found in many foods, some of which are hyacinth bean, yellow wax bean, pulses, and common bean. (+/-)-sphaerosin (±)-Sphaerosin 7,4'-Dihydroxy-2',3'-dimethoxyisoflavan Laxifloran C17H18O5 302.3218 302.115423686 3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol sphaerosin 52305-06-3 COC1=C(O)C=CC(C2COC3=C(C2)C=CC(O)=C3)=C1OC InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 HHNUTZFOMIAQMX-UHFFFAOYSA-N belongs to the class of organic compounds known as 3'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C3' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 3'-O-methylated isoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2'-O-methylated isoflavonoids Alkyl aryl ethers Anisoles Dimethoxybenzenes Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Methoxyphenols Oxacyclic compounds Phenoxy compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2p-methoxyisoflavonoid-skeleton 3p-methoxyisoflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Dimethoxybenzene Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-dimethoxybenzene Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Isoflavans logp 2.83 ALOGPS logs -3.72 ALOGPS solubility 5.82e-02 g/l ALOGPS melting_point Mp 170-171° logp 2.88 ChemAxon pka_strongest_acidic 9.65 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol ChemAxon average_mass 302.3218 ChemAxon mono_mass 302.115423686 ChemAxon smiles COC1=C(O)C=CC(C2COC3=C(C2)C=CC(O)=C3)=C1OC ChemAxon formula C17H18O5 ChemAxon inchi InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 ChemAxon inchikey HHNUTZFOMIAQMX-UHFFFAOYSA-N ChemAxon polar_surface_area 68.15 ChemAxon refractivity 81.89 ChemAxon polarizability 32.01 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24323 Specdb::CMs 45695 Specdb::CMs 131894 Specdb::CMs 139628 Specdb::MsMs 71952 Specdb::MsMs 71953 Specdb::MsMs 71954 Specdb::MsMs 130734 Specdb::MsMs 130735 Specdb::MsMs 130736 Specdb::MsMs 2717031 Specdb::MsMs 2717032 Specdb::MsMs 2717033 Specdb::MsMs 2961138 Specdb::MsMs 2961139 Specdb::MsMs 2961140 HMDB38128 #<Reference:0x000055ce31d18eb8> Common bean Type 1 specific Phaseolus vulgaris 3885 Green bean Type 1 specific Phaseolus vulgaris 3885 Hyacinth bean Type 1 specific Lablab purpureus 35936 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885