1.02010-04-08 22:06:51 UTC2019-11-26 03:00:46 UTCFDB005800AnisatinANIASATIN, 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). (-)-anisatinAnisatinC15H20O8328.3145328.115817616(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'-dioneanisatinC[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)O3InChI=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/s1GEVWHIDSUOMVRI-QHRGTXDDSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.Terpene lactonesOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTerpene lactonesAliphatic heteropolycyclic compoundsBeta propiolactonesCarbonyl compoundsCarboxylic acid estersCyclic alcohols and derivativesDelta valerolactonesDicarboxylic acids and derivativesHydrocarbon derivativesOrganic oxidesOxacyclic compoundsOxanesOxetanesPolyolsSecondary alcoholsSesquiterpenoidsTertiary alcoholsAlcoholAliphatic heteropolycyclic compoundBeta_propiolactoneCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCyclic alcoholDelta valerolactoneDelta_valerolactoneDicarboxylic acid or derivativesHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxaneOxetanePolyolPrezizaane sesquiterpenoidSecondary alcoholSesquiterpenoidTerpene lactoneTertiary alcoholSesquiterpenesSesquiterpenoids (C15)delta-lactonelogp-0.89logs-0.62solubility7.85e+01 g/llogp-2.1pka_strongest_acidic12.01pka_strongest_basic-3.3iupac(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'-dioneaverage_mass328.3145mono_mass328.115817616smilesC[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)O3formulaC15H20O8inchiInChI=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/s1inchikeyGEVWHIDSUOMVRI-QHRGTXDDSA-Npolar_surface_area133.52refractivity71.91polarizability30.37rotatable_bond_count0acceptor_count6donor_count4physiological_charge0formal_charge0Specdb::MsMs1327294Specdb::MsMs1327295Specdb::MsMs1327296Specdb::MsMs1441633Specdb::MsMs1441634Specdb::MsMs1441635Specdb::MsMs3602141Specdb::MsMs3602142Specdb::MsMs3602143Specdb::MsMs3602144Specdb::MsMs3602145Specdb::MsMs3602146Star aniseType 1specificIllicium verum124778analgesic56An 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.convulsant832GABA antagonist944A substance, such as agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function, used for its pharmacological actions on GABAergic systems.neurotropic1162piscicide1228poison1235A role played by the molecular entity or part thereof which causes the development of a pathological process.sedative1311A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.toxic1371A role played by the molecular entity or part thereof which causes the development of a pathological process.