1.0 2010-04-08 22:09:16 UTC 2019-11-26 03:04:03 UTC FDB010738 Eremopetasitenin C1 Constituent of Petasites japonicus (sweet coltsfoot). Eremopetasitenin C1 is found in green vegetables. 6b-Angeloyloxy-3b-hydroxy-8a-methoxy-7(11)-eremophilen-12,8-olide Eremopetasitenin C1 C21H30O6 378.4593 378.204238692 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2 InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+ BMPRGPGLZWJNOP-YRNVUSSQSA-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 Carbonyl compounds Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hydrocarbon derivatives Ketals Lactones Naphthofurans Organic oxides Oxacyclic compounds Secondary alcohols Sesquiterpenoids 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Fatty acid ester Fatty acyl Hydrocarbon derivative Ketal Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Terpene lactone logp 2.88 ALOGPS logs -3.93 ALOGPS solubility 4.40e-02 g/l ALOGPS logp 3.74 ChemAxon pka_strongest_acidic 14.94 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 378.4593 ChemAxon mono_mass 378.204238692 ChemAxon smiles COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2 ChemAxon formula C21H30O6 ChemAxon inchi InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+ ChemAxon inchikey BMPRGPGLZWJNOP-YRNVUSSQSA-N ChemAxon polar_surface_area 82.06 ChemAxon refractivity 100.26 ChemAxon polarizability 40.65 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11855 Specdb::CMs 42955 Specdb::CMs 153539 Specdb::MsMs 63909 Specdb::MsMs 63910 Specdb::MsMs 63911 Specdb::MsMs 120945 Specdb::MsMs 120946 Specdb::MsMs 120947 Specdb::MsMs 2753245 Specdb::MsMs 2753246 Specdb::MsMs 2753247 Specdb::MsMs 2952129 Specdb::MsMs 2952130 Specdb::MsMs 2952131 HMDB32770 #<Reference:0x000055ce31a5c6c0> Green vegetables Unknown generic