1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:21 UTC FDB011728 Furohyperforin Constituent of Hypericum perforatum (St. John's Wort). Furohyperforin is found in tea, alcoholic beverages, and herbs and spices. C35H52O5 552.7844 552.381474774 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione 219793-20-1 CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)O InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 SUOQGZCCNGMYHT-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 Cyclohexenones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Vinylogous esters Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclohexenone Hydrocarbon derivative Ketone Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol Tetrahydrofuran Vinylogous ester logp 5.85 ALOGPS logs -5.71 ALOGPS solubility 1.07e-03 g/l ALOGPS logp 8.16 ChemAxon pka_strongest_acidic 14.31 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione ChemAxon average_mass 552.7844 ChemAxon mono_mass 552.381474774 ChemAxon smiles CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)O ChemAxon formula C35H52O5 ChemAxon inchi InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 ChemAxon inchikey SUOQGZCCNGMYHT-UHFFFAOYSA-N ChemAxon polar_surface_area 80.67 ChemAxon refractivity 165.52 ChemAxon polarizability 65.25 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10864 Specdb::CMs 43398 Specdb::CMs 281795 Specdb::CMs 337649 Specdb::CMs 337650 Specdb::CMs 337651 Specdb::MsMs 55839 Specdb::MsMs 55840 Specdb::MsMs 55841 Specdb::MsMs 111093 Specdb::MsMs 111094 Specdb::MsMs 111095 Specdb::MsMs 2759378 Specdb::MsMs 2759379 Specdb::MsMs 2759380 Specdb::MsMs 2949801 Specdb::MsMs 2949802 Specdb::MsMs 2949803 HMDB33632 #<Reference:0x000055ce325d2540> 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