1.0 2010-04-08 22:10:22 UTC 2019-11-26 03:07:38 UTC FDB012805 Phaseollinisoflavan Phytoalexin from Phaseolus vulgaris (kidney bean), other Phaseolus subspecies and Glycyrrhiza glabra (licorice). Phaseollinisoflavan is found in many foods, some of which are green bean, yellow wax bean, herbs and spices, and common bean. (-)-Phaseollinisoflavan 3,4-Dihydro-2,2-dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9CI Phaseolinisoflavan C20H20O4 324.3704 324.136159128 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethyl-2H-chromen-5-ol 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethylchromen-5-ol 40323-57-7 CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 UUJBHSNXZMGYBT-UHFFFAOYSA-N belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Pyranoisoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyranoisoflavonoid logp 3.77 ALOGPS logs -4.43 ALOGPS solubility 1.19e-02 g/l ALOGPS logp 4.09 ChemAxon pka_strongest_acidic 9.44 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethyl-2H-chromen-5-ol ChemAxon average_mass 324.3704 ChemAxon mono_mass 324.136159128 ChemAxon smiles CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2 ChemAxon formula C20H20O4 ChemAxon inchi InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 ChemAxon inchikey UUJBHSNXZMGYBT-UHFFFAOYSA-N ChemAxon polar_surface_area 58.92 ChemAxon refractivity 93.35 ChemAxon polarizability 35.94 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10535 Specdb::CMs 43864 Specdb::CMs 153926 Specdb::MsMs 11207 Specdb::MsMs 11208 Specdb::MsMs 11209 Specdb::MsMs 17879 Specdb::MsMs 17880 Specdb::MsMs 17881 Specdb::MsMs 2405855 Specdb::MsMs 2405856 Specdb::MsMs 2405857 Specdb::MsMs 2529600 Specdb::MsMs 2529601 Specdb::MsMs 2529602 HMDB34411 #<Reference:0x000055ce325d1fc8> Black tea Type 1 Common bean Type 1 specific Phaseolus vulgaris 3885 Green bean Type 1 specific Phaseolus vulgaris 3885 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Pulses Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 Yellow wax bean Type 1 specific Phaseolus vulgaris 3885