1.02010-04-08 22:10:07 UTC2019-11-26 03:06:36 UTCFDB012347Glyceollin IIPhytoalexin from Glycine max (soybean). Glyceollin II is found in soy bean, fats and oils, and pulses.(-)-Glyceollin II3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol, 9CIC20H18O5338.3539338.11542368617,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol67314-98-1CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3DDJVLBCETGUEBO-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-hydroxy-2-unsubstituted benzenoids2,2-dimethyl-1-benzopyransAlkyl aryl ethersBenzofuransCoumaransHydrocarbon derivativesIsoflavanolsOxacyclic compoundsPyranochromenesTertiary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid2,2-dimethyl-1-benzopyranAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzofuranBenzopyranChromaneCoumaranEtherHydrocarbon derivativeIsoflavanIsoflavanolOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePterocarpanPyranochromeneTertiary alcohola small moleculelogp3.26logs-3.77solubility5.72e-02 g/lmelting_pointMp 89-93°logp2.91pka_strongest_acidic9.4pka_strongest_basic-4.1iupac17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diolaverage_mass338.3539mono_mass338.115423686smilesCC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3formulaC20H18O5inchiInChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3inchikeyDDJVLBCETGUEBO-UHFFFAOYSA-Npolar_surface_area68.15refractivity92.08polarizability35.92rotatable_bond_count0acceptor_count5donor_count2physiological_charge0formal_charge0Specdb::CMs19576Specdb::CMs43699Specdb::CMs171620Specdb::MsMs109791Specdb::MsMs109792Specdb::MsMs109793Specdb::MsMs177309Specdb::MsMs177310Specdb::MsMs177311Specdb::MsMs2421393Specdb::MsMs2421394Specdb::MsMs2421395Specdb::MsMs2545057Specdb::MsMs2545058Specdb::MsMs2545059HMDB3408752127#<Reference:0x0000555673fd01f0>Fats and oilsUnknowngenericPulsesUnknowngenericSoy beanType 1specificGlycine max3847anti bacterial145A substance that kills or slows the growth of bacteria.fungicide940A substance used to destroy fungal pests.nematicide1141A substance used to destroy pests of the phylum Nematoda (roundworms).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.