1.0 2010-04-08 22:11:51 UTC 2025-11-19 00:55:23 UTC FDB015465 Agnuside Isolated from Vitex agnus-castus (agnus castus). Agnuside is found in herbs and spices and fruits. Agnoside Agnuside C22H26O11 466.4352 466.147511674 (5-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate (5-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate 11027-63-7 OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 GLACGTLACKLUJX-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 Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Aromatic monoterpenoids Benzoyl derivatives Bicyclic monoterpenoids Carboxylic acid esters Hexoses Hydrocarbon derivatives Iridoids and derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Aromatic monoterpenoid Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Bicyclic monoterpenoid Carboxylic acid derivative Carboxylic acid ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Iridoid o-glycoside Iridoid-skeleton Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Primary alcohol Secondary alcohol logp -0.57 ALOGPS logs -2.34 ALOGPS solubility 2.14e+00 g/l ALOGPS melting_point Mp 146° logp -0.99 ChemAxon pka_strongest_acidic 8.5 ChemAxon pka_strongest_basic -3 ChemAxon iupac (5-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate ChemAxon average_mass 466.4352 ChemAxon mono_mass 466.147511674 ChemAxon smiles OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O ChemAxon formula C22H26O11 ChemAxon inchi InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 ChemAxon inchikey GLACGTLACKLUJX-UHFFFAOYSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 110.98 ChemAxon polarizability 45.89 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24182 Specdb::CMs 44904 Specdb::CMs 166464 Specdb::MsMs 85221 Specdb::MsMs 85222 Specdb::MsMs 85223 Specdb::MsMs 147285 Specdb::MsMs 147286 Specdb::MsMs 147287 Specdb::MsMs 2409217 Specdb::MsMs 2409218 Specdb::MsMs 2409219 Specdb::MsMs 2553187 Specdb::MsMs 2553188 Specdb::MsMs 2553189 Specdb::NmrOneD 136450 Specdb::NmrOneD 136451 Specdb::NmrOneD 136452 Specdb::NmrOneD 136453 Specdb::NmrOneD 136454 Specdb::NmrOneD 136455 Specdb::NmrOneD 136456 Specdb::NmrOneD 136457 Specdb::NmrOneD 136458 Specdb::NmrOneD 136459 Specdb::NmrOneD 136460 Specdb::NmrOneD 136461 Specdb::NmrOneD 136462 Specdb::NmrOneD 136463 Specdb::NmrOneD 136464 Specdb::NmrOneD 136465 Specdb::NmrOneD 136466 Specdb::NmrOneD 136467 Specdb::NmrOneD 136468 Specdb::NmrOneD 136469 HMDB36561 #<Reference:0x000055ce319ef200> Fruits Unknown generic Herbs and Spices Unknown generic