1.0 2010-04-08 22:15:26 UTC 2019-11-26 03:19:49 UTC FDB021058 (-)-Shinpterocarpin Isolated from roots of Glycyrrhiza glabra (licorice). (-)-Shinpterocarpin is found in tea and herbs and spices. Shinpterocarpin C20H18O4 322.3545 322.120509064 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol 157414-04-5 CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2CO1 InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3 QGPHRCQDTPCIQI-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-hydroxy-2-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Benzofurans Coumarans Hydrocarbon derivatives Isoflavanols Oxacyclic compounds Pyranochromenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran 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 Pyranochromene logp 4.13 ALOGPS logs -4.65 ALOGPS solubility 7.21e-03 g/l ALOGPS logp 3.57 ChemAxon pka_strongest_acidic 9.55 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol ChemAxon average_mass 322.3545 ChemAxon mono_mass 322.120509064 ChemAxon smiles CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2CO1 ChemAxon formula C20H18O4 ChemAxon inchi InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3 ChemAxon inchikey QGPHRCQDTPCIQI-UHFFFAOYSA-N ChemAxon polar_surface_area 47.92 ChemAxon refractivity 90.99 ChemAxon polarizability 34.82 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17632 Specdb::CMs 47150 Specdb::CMs 132501 Specdb::CMs 140235 Specdb::MsMs 305032 Specdb::MsMs 305033 Specdb::MsMs 305034 Specdb::MsMs 348370 Specdb::MsMs 348371 Specdb::MsMs 348372 Specdb::MsMs 2316476 Specdb::MsMs 2316477 Specdb::MsMs 2316478 Specdb::MsMs 2621735 Specdb::MsMs 2621736 Specdb::MsMs 2621737 HMDB41167 #<Reference:0x000055ce32003830> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442