1.0 2010-04-08 22:09:16 UTC 2025-11-18 23:21:50 UTC FDB010740 Eremopetasitenin C3 Constituent of Petasites japonicus (sweet coltsfoot). Eremopetasitenin C3 is found in green vegetables. 3b-(3-Methylthio-2Z-propenoyloxy)-6b,8a-dihydroxy-7(11)-eremophilen-12,8-olide Eremopetasitenin C3 C21H30O6S 410.524 410.176309382 4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate 4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate COC1C2=C(C)C(=O)OC2(CC2CCC(OC(=O)\C=C\SC)C(C)C12C)OC InChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+ AKVFHSQBKRFJIZ-MDZDMXLPSA-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 Acrylic acids and derivatives Butenolides Carbonyl compounds Dialkyl ethers Dicarboxylic acids and derivatives Enoate esters Eremophilanolides and secoeremophilanolides Hydrocarbon derivatives Ketals Lactones Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids Sulfenyl compounds Thioenol ethers Vinylogous thioesters 2-furanone Acetal Acrylic acid or derivatives Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Eremophilanolide or secoeremophilanolide Ether Hydrocarbon derivative Ketal Lactone Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Organosulfur compound Oxacycle Sesquiterpenoid Sulfenyl compound Terpene lactone Thioenolether Vinylogous thioester logp 3.31 ALOGPS logs -4.38 ALOGPS solubility 1.70e-02 g/l ALOGPS logp 3.83 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate ChemAxon average_mass 410.524 ChemAxon mono_mass 410.176309382 ChemAxon smiles COC1C2=C(C)C(=O)OC2(CC2CCC(OC(=O)\C=C\SC)C(C)C12C)OC ChemAxon formula C21H30O6S ChemAxon inchi InChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+ ChemAxon inchikey AKVFHSQBKRFJIZ-MDZDMXLPSA-N ChemAxon polar_surface_area 71.06 ChemAxon refractivity 107.83 ChemAxon polarizability 43.75 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13385 Specdb::CMs 132337 Specdb::CMs 140071 Specdb::MsMs 45567 Specdb::MsMs 45568 Specdb::MsMs 45569 Specdb::MsMs 111507 Specdb::MsMs 111508 Specdb::MsMs 111509 Specdb::MsMs 2711573 Specdb::MsMs 2711574 Specdb::MsMs 2711575 Specdb::MsMs 2997980 Specdb::MsMs 2997981 Specdb::MsMs 2997982 HMDB0032772 Green vegetables Unknown generic