1.0 2010-04-08 22:14:46 UTC 2018-05-29 01:44:43 UTC FDB020047 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan Constituent of Pinus sylvestris (Scotch pine) (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan C19H24O7 364.3897 364.152203122 1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol 1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol 62137-27-3 COC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1 InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3 KMYQEVOSRSCASE-UHFFFAOYSA-N belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Lignans, neolignans and related compounds Organic compounds Lignans, neolignans and related compounds Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aromatic alcohols Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Phenoxy compounds Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic homomonocyclic compound Benzenoid Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Neolignan skeleton Norlignan skeleton Organic oxygen compound Organooxygen compound Phenol Phenol ether Phenoxy compound Primary alcohol Secondary alcohol logp 1.41 ALOGPS logs -3.60 ALOGPS solubility 9.18e-02 g/l ALOGPS logp 1.48 ChemAxon pka_strongest_acidic 9.65 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 1-(4-hydroxy-3-methoxyphenyl)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propane-1,3-diol ChemAxon average_mass 364.3897 ChemAxon mono_mass 364.152203122 ChemAxon smiles COC1=C(O)C=CC(=C1)C(O)C(CO)OC1=C(O)C=C(CCCO)C=C1 ChemAxon formula C19H24O7 ChemAxon inchi InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3 ChemAxon inchikey KMYQEVOSRSCASE-UHFFFAOYSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 95.66 ChemAxon polarizability 38.14 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12210 Specdb::CMs 46739 Specdb::CMs 132693 Specdb::CMs 140427 Specdb::MsMs 292891 Specdb::MsMs 292892 Specdb::MsMs 292893 Specdb::MsMs 333220 Specdb::MsMs 333221 Specdb::MsMs 333222 Specdb::MsMs 2268002 Specdb::MsMs 2268003 Specdb::MsMs 2268004 Specdb::MsMs 3070308 Specdb::MsMs 3070309 Specdb::MsMs 3070310 HMDB40324 #<Reference:0x00007f093c0a0c20>