1.0 2010-04-08 22:10:06 UTC 2019-11-26 03:06:33 UTC FDB012313 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one Constituent of Tussilago farfara (coltsfoot). 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one is found in tea. 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one C26H36O5 428.561 428.256274262 (1Z)-1-ethylidene-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate (1Z)-1-ethylidene-7-isopropyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate 237407-02-2 CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(C(OC(=O)C(\C)=C/C)C(=O)\C2=C/C)C1=C InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h10-12,14,19-20,22-23,25H,8-9,13H2,1-7H3/b15-12+,16-10-,18-11- FBGUGCFBJJKKCK-AHFXLWIPSA-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 Alpha-acyloxy ketones Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Oplopane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 5.54 ALOGPS logs -5.59 ALOGPS solubility 1.09e-03 g/l ALOGPS logp 6.53 ChemAxon pka_strongest_acidic 17.56 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (1Z)-1-ethylidene-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate ChemAxon average_mass 428.561 ChemAxon mono_mass 428.256274262 ChemAxon smiles CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(C(OC(=O)C(\C)=C/C)C(=O)\C2=C/C)C1=C ChemAxon formula C26H36O5 ChemAxon inchi InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h10-12,14,19-20,22-23,25H,8-9,13H2,1-7H3/b15-12+,16-10-,18-11- ChemAxon inchikey FBGUGCFBJJKKCK-AHFXLWIPSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 123.34 ChemAxon polarizability 47.6 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14791 Specdb::CMs 134031 Specdb::CMs 141765 Specdb::MsMs 57012 Specdb::MsMs 57013 Specdb::MsMs 57014 Specdb::MsMs 112560 Specdb::MsMs 112561 Specdb::MsMs 112562 Specdb::MsMs 2373711 Specdb::MsMs 2373712 Specdb::MsMs 2373713 Specdb::MsMs 2564619 Specdb::MsMs 2564620 Specdb::MsMs 2564621 HMDB34064 #<Reference:0x000055ce31816aa0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442