1.0 2010-04-08 22:05:39 UTC 2019-11-26 02:58:28 UTC FDB003101 Neotussilagolactone Constituent of Tussilago farfara (coltsfoot). Neotussilagolactone is found in tea. Neotussilagolactone C21H28O4 344.4446 344.198759384 (4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate (4Z)-4-ethylidene-5-isopropyl-8-methylidene-3-oxo-1,4a,7,8a-tetrahydro-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate 189389-03-5 CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8- DGIQURYKMOLFSK-VERMXVBFSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Benzopyrans Bicyclic monoterpenoids Carbonyl compounds Delta valerolactones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Menthane monoterpenoids Organic oxides Oxacyclic compounds Oxanes Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Benzopyran Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Lactone Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-menthane monoterpenoid Terpene lactone logp 5.17 ALOGPS logs -4.44 ALOGPS solubility 1.25e-02 g/l ALOGPS logp 4.73 ChemAxon pka_strongest_basic -6.5 ChemAxon iupac (4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate ChemAxon average_mass 344.4446 ChemAxon mono_mass 344.198759384 ChemAxon smiles CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C ChemAxon formula C21H28O4 ChemAxon inchi InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8- ChemAxon inchikey DGIQURYKMOLFSK-VERMXVBFSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 99.97 ChemAxon polarizability 38.48 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14676 Specdb::CMs 137910 Specdb::CMs 145644 Specdb::MsMs 98058 Specdb::MsMs 98059 Specdb::MsMs 98060 Specdb::MsMs 162891 Specdb::MsMs 162892 Specdb::MsMs 162893 Specdb::MsMs 2786848 Specdb::MsMs 2786849 Specdb::MsMs 2786850 Specdb::MsMs 2918780 Specdb::MsMs 2918781 Specdb::MsMs 2918782 HMDB31096 #<Reference:0x000055ce31e3f300> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442