1.0 2010-04-08 22:06:51 UTC 2019-11-26 03:00:46 UTC FDB005800 Anisatin ANIASATIN, also known as shikimin, is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. ANIASATIN is soluble (in water) and a very weakly acidic compound (based on its pKa). (-)-anisatin Anisatin C15H20O8 328.3145 328.115817616 (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione anisatin C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 GEVWHIDSUOMVRI-QHRGTXDDSA-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 Beta propiolactones Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Delta valerolactones Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Oxetanes Polyols Secondary alcohols Sesquiterpenoids Tertiary alcohols Alcohol Aliphatic heteropolycyclic compound Beta_propiolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxetane Polyol Prezizaane sesquiterpenoid Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol Sesquiterpenes Sesquiterpenoids (C15) delta-lactone logp -0.89 ALOGPS logs -0.62 ALOGPS solubility 7.85e+01 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 12.01 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-4,10'-dione ChemAxon average_mass 328.3145 ChemAxon mono_mass 328.115817616 ChemAxon smiles C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 ChemAxon formula C15H20O8 ChemAxon inchi InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 ChemAxon inchikey GEVWHIDSUOMVRI-QHRGTXDDSA-N ChemAxon polar_surface_area 133.52 ChemAxon refractivity 71.91 ChemAxon polarizability 30.37 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1327294 Specdb::MsMs 1327295 Specdb::MsMs 1327296 Specdb::MsMs 1441633 Specdb::MsMs 1441634 Specdb::MsMs 1441635 Specdb::MsMs 3602141 Specdb::MsMs 3602142 Specdb::MsMs 3602143 Specdb::MsMs 3602144 Specdb::MsMs 3602145 Specdb::MsMs 3602146 Star anise Type 1 specific Illicium verum 124778 analgesic 56 An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. convulsant 832 GABA antagonist 944 A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems. neurotropic 1162 piscicide 1228 poison 1235 A role played by the molecular entity or part thereof which causes the development of a pathological process. sedative 1311 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. toxic 1371 A role played by the molecular entity or part thereof which causes the development of a pathological process.