1.0 2020-04-02 17:48:37 UTC 2020-04-02 17:48:38 UTC FDB097321 Nasunin (-cis) C56H100O6 869.41 868.75199094 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34,37,53H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,35-36,38-52H2,1-3H3/b10-7-,19-16-,28-25-,37-34-/t53-/m0/s1 WHQHLXXVJFGIHA-PVLXMUPPSA-N belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Carbonyl compounds Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyrogallols and derivatives Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyrogallol derivative Secondary alcohol Styrene logp 1.49 ALOGPS logs -3.26 ALOGPS solubility 5.15e-01 g/l ALOGPS logp 0.089 ChemAxon pka_strongest_acidic 6.61 ChemAxon pka_strongest_basic -4 ChemAxon iupac 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,28,34,37,53H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,35-36,38-52H2,1-3H3/b10-7-,19-16-,28-25-,37-34-/t53-/m0/s1 ChemAxon inchikey WHQHLXXVJFGIHA-PVLXMUPPSA-N ChemAxon polar_surface_area 378.04 ChemAxon refractivity 217.87 ChemAxon polarizability 85.9 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 22 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Eggplant Type 1 specific Solanum melongena 4111 Milk (Cow) Type 2 specific 8.76 32.0 0.23 uM