1.0 2010-04-08 22:10:04 UTC 2019-11-26 03:06:26 UTC FDB012236 3,4,9-Trihydroxypterocarpan Isolated from fungus-infected leaves of Melilotus alba (white melilot). 3,4,9-Trihydroxypterocarpan is found in alfalfa, herbs and spices, and pulses. 4-Hydroxydemethylmedicarpin 4',7,8-Trihydroxypterocarpan 6a,11a-Dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,4,9-triol C15H12O5 272.2528 272.068473494 8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol 8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol 61255-58-1 OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2 CLHTZHIBHTWFEM-UHFFFAOYSA-N belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Pterocarpans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Oxacyclic compounds Polyols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Chromane Coumaran Ether Hydrocarbon derivative Isoflavan Isoflavanol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pterocarpan Pterocarpans logp 1.87 ALOGPS logs -2.90 ALOGPS solubility 3.39e-01 g/l ALOGPS melting_point Mp 118-120° logp 2.06 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol ChemAxon average_mass 272.2528 ChemAxon mono_mass 272.068473494 ChemAxon smiles OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 ChemAxon formula C15H12O5 ChemAxon inchi InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2 ChemAxon inchikey CLHTZHIBHTWFEM-UHFFFAOYSA-N ChemAxon polar_surface_area 79.15 ChemAxon refractivity 70.56 ChemAxon polarizability 27.03 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26381 Specdb::CMs 43639 Specdb::CMs 136479 Specdb::CMs 144213 Specdb::MsMs 64278 Specdb::MsMs 64279 Specdb::MsMs 64280 Specdb::MsMs 121392 Specdb::MsMs 121393 Specdb::MsMs 121394 Specdb::MsMs 2801572 Specdb::MsMs 2801573 Specdb::MsMs 2801574 Specdb::MsMs 2877905 Specdb::MsMs 2877906 Specdb::MsMs 2877907 HMDB34002 #<Reference:0x000055ce300d5238> Alfalfa Type 1 specific Medicago sativa 3879 Herbs and Spices Unknown generic Pulses Unknown generic