1.0 2010-04-08 22:08:12 UTC 2019-11-26 03:02:59 UTC FDB008698 Eremopetasin sulfoxide Constituent of Petasites japonicus (sweet coltsfoot). Eremopetasin sulfoxide is found in green vegetables. Eremopetasin sulfoxide C19H26O4S 350.472 350.15518001 1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2E)-3-methanesulfinylprop-2-enoate 1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalen-2-yl (2E)-3-methanesulfinylprop-2-enoate CC1C(CCC2=CC(=O)C(CC12C)C(C)=C)OC(=O)\C=C\S(C)=O InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+ PUIKQNUXMJPABH-CMDGGOBGSA-N belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Acrylic acids and derivatives Cyclohexenones Enoate esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfinyl compounds Sulfoxides Acrylic acid or derivatives Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclohexenone Enoate ester Eremophilane sesquiterpenoid Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfinyl compound Sulfoxide logp 2.23 ALOGPS logs -3.19 ALOGPS solubility 2.25e-01 g/l ALOGPS logp 2.3 ChemAxon pka_strongest_acidic 17.09 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2E)-3-methanesulfinylprop-2-enoate ChemAxon average_mass 350.472 ChemAxon mono_mass 350.15518001 ChemAxon smiles CC1C(CCC2=CC(=O)C(CC12C)C(C)=C)OC(=O)\C=C\S(C)=O ChemAxon formula C19H26O4S ChemAxon inchi InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+ ChemAxon inchikey PUIKQNUXMJPABH-CMDGGOBGSA-N ChemAxon polar_surface_area 60.44 ChemAxon refractivity 97.94 ChemAxon polarizability 38.39 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13990 Specdb::CMs 133072 Specdb::CMs 140806 Specdb::MsMs 77457 Specdb::MsMs 77458 Specdb::MsMs 77459 Specdb::MsMs 137589 Specdb::MsMs 137590 Specdb::MsMs 137591 Specdb::MsMs 2833410 Specdb::MsMs 2833411 Specdb::MsMs 2833412 Specdb::MsMs 2849659 Specdb::MsMs 2849660 Specdb::MsMs 2849661 HMDB32003 #<Reference:0x000055ce318799c0> Green vegetables Unknown generic