1.0 2010-04-08 22:15:47 UTC 2019-11-26 03:20:35 UTC FDB021577 (4Z,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one Constituent of Tussilago farfara (coltsfoot). (4Z,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one is found in tea. (4Z,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one Tussilagonone C21H30O3 330.4611 330.219494826 (1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate (1Z)-1-ethylidene-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate 110042-38-1 CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C/C)C1=C InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8+ ORVROQPLYIDWBD-QXJXSTHZSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclic ketones Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Oplopane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 5.06 ALOGPS logs -4.94 ALOGPS solubility 3.81e-03 g/l ALOGPS logp 5.11 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate ChemAxon average_mass 330.4611 ChemAxon mono_mass 330.219494826 ChemAxon smiles CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C/C)C1=C ChemAxon formula C21H30O3 ChemAxon inchi InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8+ ChemAxon inchikey ORVROQPLYIDWBD-QXJXSTHZSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 98.09 ChemAxon polarizability 38.05 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12124 Specdb::CMs 132142 Specdb::CMs 139876 Specdb::MsMs 292684 Specdb::MsMs 292685 Specdb::MsMs 292686 Specdb::MsMs 332953 Specdb::MsMs 332954 Specdb::MsMs 332955 Specdb::MsMs 2312813 Specdb::MsMs 2312814 Specdb::MsMs 2312815 Specdb::MsMs 2653217 Specdb::MsMs 2653218 Specdb::MsMs 2653219 HMDB41585 #<Reference:0x00007f093c0c0b60> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442