1.0 2010-04-08 22:05:04 UTC 2019-11-26 02:56:38 UTC FDB001675 Arctiol Arctiol is a member of the class of compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids are sesquiterpenoids with a structure based on the eudesmane skeleton. Arctiol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Arctiol can be found in burdock, which makes arctiol a potential biomarker for the consumption of this food product. [2S-(2alpha,3beta,4aalpha,8abeta)]-Decahydro-3-hydroxy-alpha,alpha,4a-trimethyl-8-methylene-2-naphthalenemethanol C16H28O 236.3929 236.214015518 (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-decahydronaphthalen-2-ol (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-octahydronaphthalen-2-ol 36061-11-7 [H][C@@]12C[C@@H]([C@@H](O)C[C@@]1(C)CCCC2=C)C(C)(C)C InChI=1S/C16H28O/c1-11-7-6-8-16(5)10-14(17)13(9-12(11)16)15(2,3)4/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m0/s1 RDBMNHJYYPKUNW-RZLSGREXSA-N belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid Hydrocarbon derivative Organic oxygen compound Organooxygen compound Secondary alcohol logp 4.22 ALOGPS logs -4.67 ALOGPS solubility 5.08e-03 g/l ALOGPS logp 3.92 ChemAxon pka_strongest_basic -0.49 ChemAxon iupac (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-decahydronaphthalen-2-ol ChemAxon average_mass 236.3929 ChemAxon mono_mass 236.214015518 ChemAxon smiles [H][C@@]12C[C@@H]([C@@H](O)C[C@@]1(C)CCCC2=C)C(C)(C)C ChemAxon formula C16H28O ChemAxon inchi InChI=1S/C16H28O/c1-11-7-6-8-16(5)10-14(17)13(9-12(11)16)15(2,3)4/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m0/s1 ChemAxon inchikey RDBMNHJYYPKUNW-RZLSGREXSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 72.67 ChemAxon polarizability 29.38 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 59085 Specdb::MsMs 59086 Specdb::MsMs 59087 Specdb::MsMs 115134 Specdb::MsMs 115135 Specdb::MsMs 115136 Specdb::MsMs 3598046 Specdb::MsMs 3598047 Specdb::MsMs 3598048 Specdb::MsMs 3598049 Specdb::MsMs 3598050 Specdb::MsMs 3598051 Burdock Type 1 specific Arctium lappa 4217