1.0 2010-04-08 22:07:28 UTC 2025-11-18 23:04:11 UTC FDB007156 Tuberosin Tuberosin is a member of the class of compounds known as pterocarpans. Pterocarpans are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Tuberosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Tuberosin can be found in potato, which makes tuberosin a potential biomarker for the consumption of this food product. (+)-Tuberosine Kakkonein Tuberosin C20H18O5 338.3539 338.115423686 (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol CC1(C)OC2=CC3=C(C=C2C=C1)[C@@]1(O)COC2=C(C=CC(O)=C2)[C@H]1O3 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1 ZBTYHECJEINCMD-QUCCMNQESA-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-hydroxy-2-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Oxacyclic compounds Tertiary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran 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 logp 3.25 ALOGPS logs -3.77 ALOGPS solubility 5.73e-02 g/l ALOGPS logp 2.91 ChemAxon pka_strongest_acidic 9.41 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol ChemAxon average_mass 338.3539 ChemAxon mono_mass 338.115423686 ChemAxon smiles CC1(C)OC2=CC3=C(C=C2C=C1)[C@@]1(O)COC2=C(C=CC(O)=C2)[C@H]1O3 ChemAxon formula C20H18O5 ChemAxon inchi InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1 ChemAxon inchikey ZBTYHECJEINCMD-QUCCMNQESA-N ChemAxon polar_surface_area 68.15 ChemAxon refractivity 92.08 ChemAxon polarizability 35.43 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68142 Specdb::MsMs 68143 Specdb::MsMs 68144 Specdb::MsMs 126114 Specdb::MsMs 126115 Specdb::MsMs 126116 Specdb::MsMs 3603740 Specdb::MsMs 3603741 Specdb::MsMs 3603742 Specdb::MsMs 3603743 Specdb::MsMs 3603744 Specdb::MsMs 3603745 Potato Type 1 specific Solanum tuberosum 4113 Anti bacterial 145 A substance that kills or slows the growth of bacteria. Anti-staphylococcic 627 A substance that kills or slows the growth of bacteria. Anti-tubercular 670 A substance that kills or slows the growth of bacteria. 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.