1.0 2010-04-08 22:11:03 UTC 2019-11-26 03:09:27 UTC FDB014048 Oxepahyperforin Constituent of Hypericum perforatum (St. John's Wort). Oxepahyperforin is found in tea, alcoholic beverages, and herbs and spices. C35H52O5 552.7844 552.381474774 8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione 8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione 59014-02-7 CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3 IFUPNXPBDBNEAO-UHFFFAOYSA-N belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic heteropolycyclic compounds Cyclic alcohols and derivatives Furanones Hemiacetals Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Tetrahydrofurans 3-furanone Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Hemiacetal Hydrocarbon derivative Ketone Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tetrahydrofuran logp 5.21 ALOGPS logs -5.67 ALOGPS solubility 1.19e-03 g/l ALOGPS logp 9.64 ChemAxon pka_strongest_acidic 10.76 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione ChemAxon average_mass 552.7844 ChemAxon mono_mass 552.381474774 ChemAxon smiles CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O ChemAxon formula C35H52O5 ChemAxon inchi InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3 ChemAxon inchikey IFUPNXPBDBNEAO-UHFFFAOYSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 164.63 ChemAxon polarizability 64.49 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17223 Specdb::CMs 44361 Specdb::CMs 281797 Specdb::CMs 337655 Specdb::CMs 337656 Specdb::CMs 337657 Specdb::MsMs 68304 Specdb::MsMs 68305 Specdb::MsMs 68306 Specdb::MsMs 126303 Specdb::MsMs 126304 Specdb::MsMs 126305 Specdb::MsMs 2822990 Specdb::MsMs 2822991 Specdb::MsMs 2822992 Specdb::MsMs 2858690 Specdb::MsMs 2858691 Specdb::MsMs 2858692 HMDB35374 #<Reference:0x000055ce327a9120> Alcoholic beverages Unknown generic 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