1.0 2020-03-10 17:03:50 UTC 2020-04-22 18:57:01 UTC BMDB0096260 BMDB96260 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 3,4,5-Trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylate C21H24O11 452.412 452.131861593 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxochromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid 133644-78-7 COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27) UNDLLXUOCRCTFC-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides 1-benzopyrans Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Coumarins and derivatives Dialkyl ethers Epoxides Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Coumarin Dialkyl ether Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Lactone Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Oxirane Polyol Pyran Pyranone Secondary alcohol Aromatic heteropolycyclic compounds logp 0.56 ALOGPS logs -2.54 ALOGPS logp 0.006 ChemAxon pka_strongest_acidic 3.25 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-({2-[3-(7-methoxy-2-oxo-2H-chromen-6-yl)oxiran-2-yl]propan-2-yl}oxy)oxane-2-carboxylic acid ChemAxon average_mass 452.412 ChemAxon mono_mass 452.131861593 ChemAxon smiles COC1=C(C=C2C=CC(=O)OC2=C1)C1OC1C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O ChemAxon formula C21H24O11 ChemAxon inchi InChI=1S/C21H24O11/c1-21(2,32-20-15(25)13(23)14(24)17(31-20)19(26)27)18-16(30-18)9-6-8-4-5-12(22)29-10(8)7-11(9)28-3/h4-7,13-18,20,23-25H,1-3H3,(H,26,27) ChemAxon inchikey UNDLLXUOCRCTFC-UHFFFAOYSA-N ChemAxon polar_surface_area 164.51 ChemAxon refractivity 104.58 ChemAxon polarizability 43.69 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 64476 Specdb::CMs 173687 Specdb::MsMs 1327057 Specdb::MsMs 1327058 Specdb::MsMs 1327059 Specdb::MsMs 1441396 Specdb::MsMs 1441397 Specdb::MsMs 1441398 Specdb::MsMs 2371345 Specdb::MsMs 2371346 Specdb::MsMs 2371347 Specdb::MsMs 2564319 Specdb::MsMs 2564320 Specdb::MsMs 2564321 FDB089336 134159984