1.02010-04-08 22:10:05 UTC2019-11-26 03:06:31 UTCFDB012283Glyceollin IIIPhytoalexin 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, 9CIC20H18O5338.3539338.1154236866-(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-diolglyceollin III61080-23-7CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1InChI=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,1,6,9H2,2H3MIYTVBARXCVVHZ-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.PterocarpansOrganic compoundsPhenylpropanoids and polyketidesIsoflavonoidsFuranoisoflavonoidsAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersBenzofuransCoumaransHydrocarbon derivativesIsoflavanolsOxacyclic compoundsTertiary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoidAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzofuranBenzopyranChromaneCoumaranEtherHydrocarbon derivativeIsoflavanIsoflavanolOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePterocarpanTertiary alcohola small moleculelogp2.57logs-3.31solubility1.65e-01 g/lmelting_pointMp 149-153°logp2.93pka_strongest_acidic9.4pka_strongest_basic-4.1iupac6-(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-diolaverage_mass338.3539mono_mass338.115423686smilesCC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1formulaC20H18O5inchiInChI=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,1,6,9H2,2H3inchikeyMIYTVBARXCVVHZ-UHFFFAOYSA-Npolar_surface_area68.15refractivity90.57polarizability35.88rotatable_bond_count1acceptor_count5donor_count2physiological_charge0formal_charge0Specdb::CMs13376Specdb::CMs43671Specdb::CMs152312Specdb::MsMs9236Specdb::MsMs9237Specdb::MsMs9238Specdb::MsMs15908Specdb::MsMs15909Specdb::MsMs15910Specdb::MsMs2770988Specdb::MsMs2770989Specdb::MsMs2770990Specdb::MsMs2907663Specdb::MsMs2907664Specdb::MsMs2907665HMDB3404152086#<Reference:0x0000555674c428c0>Fats and oilsUnknowngenericPulsesUnknowngenericSoy beanType 1specificGlycine max3847fungicide940A substance used to destroy fungal pests.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.phytoalexin1223A toxin made by a plant that acts against an organism attacking it.