1.0 2010-04-08 22:15:07 UTC 2019-11-26 03:19:08 UTC FDB020573 3-Oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide Constituent of Petasites japonicus (sweet coltsfoot). 3-Oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide is found in green vegetables. 3-Oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide C20H26O6 362.4168 362.172938564 9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4H,5H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 162613-68-5 C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(=O)C(C)C12C InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6- WKMBTXJFBQEZHO-POHAHGRESA-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 Butenolides Cyclic alcohols and derivatives Cyclic ketones Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hemiacetals Hydrocarbon derivatives Lactones Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hemiacetal Hydrocarbon derivative Ketone Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Terpene lactone logp 2.31 ALOGPS logs -3.38 ALOGPS solubility 1.51e-01 g/l ALOGPS logp 3.48 ChemAxon pka_strongest_acidic 11.19 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac 9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 362.4168 ChemAxon mono_mass 362.172938564 ChemAxon smiles C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(=O)C(C)C12C ChemAxon formula C20H26O6 ChemAxon inchi InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6- ChemAxon inchikey WKMBTXJFBQEZHO-POHAHGRESA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 94.59 ChemAxon polarizability 37.86 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16927 Specdb::CMs 46951 Specdb::CMs 174579 Specdb::MsMs 303448 Specdb::MsMs 303449 Specdb::MsMs 303450 Specdb::MsMs 346399 Specdb::MsMs 346400 Specdb::MsMs 346401 Specdb::MsMs 2406308 Specdb::MsMs 2406309 Specdb::MsMs 2406310 Specdb::MsMs 2529999 Specdb::MsMs 2530000 Specdb::MsMs 2530001 HMDB40759 #<Reference:0x000055ce330cb140> Green vegetables Unknown generic