1.0 2010-04-08 22:05:03 UTC 2019-11-26 02:56:37 UTC FDB001657 Hastatoside Hastatoside is a member of the class of compounds known as iridoid o-glycosides. Iridoid o-glycosides are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Hastatoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Hastatoside can be found in common verbena, which makes hastatoside a potential biomarker for the consumption of this food product. C17H24O11 404.3659 404.13186161 methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate 50816-24-5 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3 PRZVXHGUJJPSME-UHFFFAOYSA-N belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Iridoid O-glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Bicyclic monoterpenoids Cyclic alcohols and derivatives Enoate esters Hexoses Hydrocarbon derivatives Iridoids and derivatives Ketones Methyl esters Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Vinylogous esters Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Enoate ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Iridoid o-glycoside Iridoid-skeleton Ketone Methyl ester Monocarboxylic acid or derivatives Monosaccharide Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Vinylogous ester logp -1.21 ALOGPS logs -0.85 ALOGPS solubility 5.72e+01 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 11.65 ChemAxon pka_strongest_basic -3 ChemAxon iupac methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate ChemAxon average_mass 404.3659 ChemAxon mono_mass 404.13186161 ChemAxon smiles COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O ChemAxon formula C17H24O11 ChemAxon inchi InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3 ChemAxon inchikey PRZVXHGUJJPSME-UHFFFAOYSA-N ChemAxon polar_surface_area 172.21 ChemAxon refractivity 87.59 ChemAxon polarizability 38.47 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90072 Specdb::MsMs 90073 Specdb::MsMs 90074 Specdb::MsMs 153144 Specdb::MsMs 153145 Specdb::MsMs 153146 Specdb::MsMs 3598007 Specdb::MsMs 3598008 Specdb::MsMs 3598009 Specdb::MsMs 3598010 Specdb::MsMs 3598011 Specdb::MsMs 3598012 Common verbena Type 1 specific Verbena officinalis 79772 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. anti inflammatory 370 A substance that reduces or suppresses inflammation. parasympathomimetic 1200