1.0 2010-04-08 22:14:29 UTC 2019-11-26 03:17:44 UTC FDB019639 (1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one Constituent of flower buds of Tussilago farfara (coltsfoot). (1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one is found in tea. (1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one Ulithiacyclamide C22H30O7 406.4694 406.199153314 2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 348113-03-1 C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(O)C2OC2(C)C(=O)C1OC(C)=O InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8- NTVBUJOKRXFMAK-WQLSENKSSA-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 heteropolycyclic compounds Alpha-acyloxy ketones Cyclic alcohols and derivatives Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Epoxides Fatty acid esters Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Alpha-acyloxy ketone Bisabolane sesquiterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Oxirane Secondary alcohol Sesquiterpenoid logp 2.55 ALOGPS logs -3.43 ALOGPS solubility 1.52e-01 g/l ALOGPS logp 3.06 ChemAxon pka_strongest_acidic 13.06 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 406.4694 ChemAxon mono_mass 406.199153314 ChemAxon smiles C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(O)C2OC2(C)C(=O)C1OC(C)=O ChemAxon formula C22H30O7 ChemAxon inchi InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8- ChemAxon inchikey NTVBUJOKRXFMAK-WQLSENKSSA-N ChemAxon polar_surface_area 102.43 ChemAxon refractivity 106.76 ChemAxon polarizability 42.2 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11785 Specdb::CMs 46663 Specdb::CMs 131481 Specdb::CMs 139215 Specdb::MsMs 292024 Specdb::MsMs 292025 Specdb::MsMs 292026 Specdb::MsMs 332110 Specdb::MsMs 332111 Specdb::MsMs 332112 Specdb::MsMs 2370053 Specdb::MsMs 2370054 Specdb::MsMs 2370055 Specdb::MsMs 2569436 Specdb::MsMs 2569437 Specdb::MsMs 2569438 HMDB39971 #<Reference:0x000055ce32163ef0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442