1.0 2020-04-02 17:50:23 UTC 2025-11-19 03:07:52 UTC FDB097340 Piceatannol 3-O-glucoside C31H46O2 450.6957 450.349780716 (2S,3R,4S,5S,6R)-2-{3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol astringin CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 MBWXNTAXLNYFJB-NKFFZRIASA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Catechols Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Catechol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Stilbene glycoside Styrene Diphenyl ethers, biphenyls, dibenzyls and stilbenes Diphenyl ethers, biphenyls, dibenzyls and stilbenes Stilbenes beta-D-glucoside monosaccharide derivative polyphenol stilbenoid logp 0.44 ALOGPS logs -2.74 ALOGPS solubility 7.35e-01 g/l ALOGPS logp 0.83 ChemAxon pka_strongest_acidic 8.49 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3R,4S,5S,6R)-2-{3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 450.6957 ChemAxon mono_mass 450.349780716 ChemAxon smiles CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O ChemAxon formula C31H46O2 ChemAxon inchi InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 ChemAxon inchikey MBWXNTAXLNYFJB-NKFFZRIASA-N ChemAxon polar_surface_area 160.07 ChemAxon refractivity 101.58 ChemAxon polarizability 40.84 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 4109 Specdb::NmrOneD 309571 Specdb::NmrOneD 309572 Specdb::NmrOneD 309573 Specdb::NmrOneD 309574 Specdb::NmrOneD 309575 Specdb::NmrOneD 309576 Specdb::NmrOneD 309577 Specdb::NmrOneD 309578 Specdb::NmrOneD 309579 Specdb::NmrOneD 309580 Specdb::NmrOneD 309581 Specdb::NmrOneD 309582 Specdb::NmrOneD 309583 Specdb::NmrOneD 309584 Specdb::NmrOneD 309585 Specdb::NmrOneD 309586 Specdb::NmrOneD 309587 Specdb::NmrOneD 309588 Specdb::NmrOneD 309589 Specdb::NmrOneD 309590 Specdb::CMs 1083348 Specdb::MsMs 179472 Specdb::MsMs 179473 Specdb::MsMs 179474 Specdb::MsMs 181800 Specdb::MsMs 181801 Specdb::MsMs 181802 Milk (Cow) Type 2 specific 38.19 103.0 0.76 uM Red wine Type 2 White wine Type 2