1.0 2010-04-08 22:14:46 UTC 2018-05-29 01:44:43 UTC FDB020048 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside Constituent of Pinus sylvestris (Scotch pine) (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-O-b-D-xylopyranoside (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside C24H32O11 496.5043 496.194461866 2-(4-{1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl}-2-methoxyphenoxy)oxane-3,4,5-triol 2-(4-{1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl}-2-methoxyphenoxy)oxane-3,4,5-triol 62223-56-7 COC1=C(OC2OCC(O)C(O)C2O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1 InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3 XBHWAKRDNVCHEC-UHFFFAOYSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Aromatic alcohols Hydrocarbon derivatives Methoxybenzenes O-glycosyl compounds Oxacyclic compounds Oxanes Pentoses Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteromonocyclic compound Benzenoid Ether Glycosyl compound Hydrocarbon derivative Lignan glycoside Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pentose monosaccharide Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.18 ALOGPS logs -3.08 ALOGPS solubility 4.15e-01 g/l ALOGPS logp -0.16 ChemAxon pka_strongest_acidic 9.99 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 2-(4-{1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl}-2-methoxyphenoxy)oxane-3,4,5-triol ChemAxon average_mass 496.5043 ChemAxon mono_mass 496.194461866 ChemAxon smiles COC1=C(OC2OCC(O)C(O)C2O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1 ChemAxon formula C24H32O11 ChemAxon inchi InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3 ChemAxon inchikey XBHWAKRDNVCHEC-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 121.84 ChemAxon polarizability 51.01 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10186 Specdb::CMs 46740 Specdb::CMs 167224 Specdb::CMs 167494 Specdb::CMs 280611 Specdb::MsMs 288481 Specdb::MsMs 288482 Specdb::MsMs 288483 Specdb::MsMs 327616 Specdb::MsMs 327617 Specdb::MsMs 327618 Specdb::MsMs 2760431 Specdb::MsMs 2760432 Specdb::MsMs 2760433 Specdb::MsMs 2946060 Specdb::MsMs 2946061 Specdb::MsMs 2946062 Specdb::NmrOneD 39742 Specdb::NmrOneD 39743 Specdb::NmrOneD 39744 Specdb::NmrOneD 39745 Specdb::NmrOneD 39746 Specdb::NmrOneD 39747 Specdb::NmrOneD 39748 Specdb::NmrOneD 39749 Specdb::NmrOneD 39750 Specdb::NmrOneD 39751 Specdb::NmrOneD 39752 Specdb::NmrOneD 39753 Specdb::NmrOneD 39754 Specdb::NmrOneD 39755 Specdb::NmrOneD 39756 Specdb::NmrOneD 39757 Specdb::NmrOneD 39758 Specdb::NmrOneD 39759 Specdb::NmrOneD 39760 Specdb::NmrOneD 39761 HMDB40325 #<Reference:0x000055ce324c7330>