1.0 2010-04-08 22:11:28 UTC 2025-11-19 00:49:47 UTC FDB014803 Pyrano[7,28-beta]hyperforin Constituent of Hypericum perforatum (St. John's Wort). Pyrano[7,28-beta]hyperforin is found in tea, alcoholic beverages, and herbs and spices. C35H50O4 534.7691 534.370910088 4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-10-(4-methylpent-3-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione 4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-10-(4-methylpent-3-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione 303115-46-0 CC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3 FSQFBVMRHUNWAT-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 Pyrans Vinylogous esters Aliphatic heteropolycyclic compound Carbonyl group Cyclohexenone Hydrocarbon derivative Ketone Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Vinylogous ester logp 6.70 ALOGPS logs -6.12 ALOGPS solubility 4.08e-04 g/l ALOGPS logp 9.03 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-10-(4-methylpent-3-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.0²,⁷]trideca-2(7),5-diene-8,13-dione ChemAxon average_mass 534.7691 ChemAxon mono_mass 534.370910088 ChemAxon smiles CC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O ChemAxon formula C35H50O4 ChemAxon inchi InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3 ChemAxon inchikey FSQFBVMRHUNWAT-UHFFFAOYSA-N ChemAxon polar_surface_area 60.44 ChemAxon refractivity 165.12 ChemAxon polarizability 63.13 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12317 Specdb::MsMs 67917 Specdb::MsMs 67918 Specdb::MsMs 67919 Specdb::MsMs 125829 Specdb::MsMs 125830 Specdb::MsMs 125831 Specdb::MsMs 2357532 Specdb::MsMs 2357533 Specdb::MsMs 2357534 Specdb::MsMs 2608872 Specdb::MsMs 2608873 Specdb::MsMs 2608874 HMDB35899 #<Reference:0x000055ce3225f8e0> 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