1.0 2010-04-08 22:10:05 UTC 2025-11-18 23:35:28 UTC FDB012283 Glyceollin III Phytoalexin from Glycine max (soybean). Glyceollin III is found in soy bean, fats and oils, and pulses. 1,2-Dihydro-2-(1-methylethenyl)-6H-benzofuro[3,2-c]furo[3,2-g][1]benzopyran-6a,9(11aH)-diol, 9CI C20H18O5 338.3539 338.115423686 6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol glyceollin III 61080-23-7 CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3 MIYTVBARXCVVHZ-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 Alkyl aryl ethers Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Oxacyclic compounds Tertiary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Chromane Coumaran Ether Hydrocarbon derivative Isoflavan Isoflavanol Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pterocarpan Tertiary alcohol a small molecule logp 2.57 ALOGPS logs -3.31 ALOGPS solubility 1.65e-01 g/l ALOGPS melting_point Mp 149-153° logp 2.93 ChemAxon pka_strongest_acidic 9.4 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol ChemAxon average_mass 338.3539 ChemAxon mono_mass 338.115423686 ChemAxon smiles CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 ChemAxon formula C20H18O5 ChemAxon inchi InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3 ChemAxon inchikey MIYTVBARXCVVHZ-UHFFFAOYSA-N ChemAxon polar_surface_area 68.15 ChemAxon refractivity 90.57 ChemAxon polarizability 35.88 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9236 Specdb::MsMs 9237 Specdb::MsMs 9238 Specdb::MsMs 15908 Specdb::MsMs 15909 Specdb::MsMs 15910 Specdb::MsMs 2770988 Specdb::MsMs 2770989 Specdb::MsMs 2770990 Specdb::MsMs 2907663 Specdb::MsMs 2907664 Specdb::MsMs 2907665 Specdb::CMs 13376 Specdb::CMs 43671 Specdb::CMs 152312 HMDB34041 52086 #<Reference:0x000055ce328ce398> Fats and oils Unknown generic Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847 Fungicide 940 A substance used to destroy fungal pests. Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. Phytoalexin 1223 A toxin made by a plant that acts against an organism attacking it.