1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:03 UTC FDB010742 Eremopetasitenin D2 Constituent of Petasites japonicus (sweet coltsfoot). Eremopetasitenin D2 is found in green vegetables. 3b-(3-Methylthio-2Z-propenoyloxy)-6b-angeloyloxy-8b-methoxy-7(11)-eremophilen-12,8-olide Eremopetasitenin D2 C25H34O7S 478.598 478.202524132 9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8- WAJCGTCCWFRXDF-LVIRMKODSA-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 Enoate esters Eremophilanolides and secoeremophilanolides Fatty acid esters Hydrocarbon derivatives Ketals Lactones Naphthofurans Organic oxides Oxacyclic compounds Sesquiterpenoids Sulfenyl compounds Thioenol ethers Tricarboxylic acids and derivatives 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 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 Organosulfur compound Oxacycle Sesquiterpenoid Sulfenyl compound Terpene lactone Thioenolether Tricarboxylic acid or derivatives Vinylogous thioester logp 3.86 ALOGPS logs -5.26 ALOGPS solubility 2.64e-03 g/l ALOGPS logp 5.4 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-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 478.598 ChemAxon mono_mass 478.202524132 ChemAxon smiles COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 ChemAxon formula C25H34O7S ChemAxon inchi InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8- ChemAxon inchikey WAJCGTCCWFRXDF-LVIRMKODSA-N ChemAxon polar_surface_area 88.13 ChemAxon refractivity 126.91 ChemAxon polarizability 51.03 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14296 Specdb::CMs 173905 Specdb::MsMs 44916 Specdb::MsMs 44917 Specdb::MsMs 44918 Specdb::MsMs 167064 Specdb::MsMs 167065 Specdb::MsMs 167066 Specdb::MsMs 2440969 Specdb::MsMs 2440970 Specdb::MsMs 2440971 Specdb::MsMs 2524362 Specdb::MsMs 2524363 Specdb::MsMs 2524364 HMDB32774 #<Reference:0x000055ce30e9d870> Green vegetables Unknown generic