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Syringaresinol, (+)-

PubChem CID: 443023

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Compound Synonyms (+)-Syringaresinol, 21453-69-0, DL-Syringaresinol, (+)-lirioresinol B, (+/-)-Syringaresinol, Syringaresinol, (+)-, CHEBI:47, 155K1084GO, Syringaresinol, (+/-)-, 6YWP8N8R9S, (-) Syringaresinol, NSC-329246, (7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol, PHENOL, 4,4'-((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxy-, (1R,3aS,4R,6aS)-rel-, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, Rel-(1R,3aS,4R,6aS)-4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol), 4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2,6-dimethoxyphenol), 4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2,6-dimethoxyphenol), UNII-6YWP8N8R9S, 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol, SCHEMBL120484, CHEMBL361362, UNII-155K1084GO, KOWMJRJXZMEZLD-HCIHMXRSSA-N, GLXC-03308, BDBM50349826, NSC784477, AKOS030573572, NSC 329246, NSC-784477, MS-27315, HY-126030, CS-0090281, NS00097022, F92974, G60953, AO-645/21219008, Q7663351, 4,4'-[(1S,3ass,6ass)-Tetrahydro-1H,3H-furo[3,4-c]furan-1ss,4ss-diyl]bis(2,6-dimethoxyphenol), 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol, 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol, PHENOL, 4,4'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxy-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 95.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1
Np Classifier Class Furofuranoid lignans
Deep Smiles COcccccc6O))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O
Heavy Atom Count 30.0
Classyfire Class Furanoid lignans
Description (+)-syringaresinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-syringaresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-syringaresinol can be found in a number of food items such as radish (variety), grape wine, oat, and ginkgo nuts, which makes (+)-syringaresinol a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 485.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P11387, n.a., O42713, P18031, O96394, O43524, P35396, Q03181
Iupac Name 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
Prediction Hob 1.0
Class Furanoid lignans
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Target Id NPT178, NPT106
Xlogp 2.2
Superclass Lignans, neolignans and related compounds
Gsk 4 400 Rule False
Molecular Formula C22H26O8
Scaffold Graph Node Bond Level c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1
Prediction Swissadme 1.0
Inchi Key KOWMJRJXZMEZLD-HCIHMXRSSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4545454545454545
Logs -4.333
Rotatable Bond Count 6.0
Logd 2.567
Synonyms (+)-Syringaresinol, Syringaresinol, 4,4'-(1S,3AR,4S,6ar)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2,6-dimethoxyphenol), Syringa-resinol, Syringaresinol, (1R-(1alpha, 3aalpha,4alpha,6aalpha))-isomer, Syringaresinol, (1alpha,3aalpha, 4alpha,6aalpha)-(+-)-isomer, (+)-Lirioresinol B, (±)-Syringaresinol, dl-Syringaresinol, (+)-syringaresinol, (+)syringaresinol, (+-) syringaresinol, +-syringaresinol, syringaresinol, syringaresinol,(+)-
Esol Class Soluble
Functional Groups COC, cO, cOC
Compound Name Syringaresinol, (+)-
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 418.163
Formal Charge 0.0
Monoisotopic Mass 418.163
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 418.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.7392404000000012
Inchi InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Furanoid lignans
Np Classifier Superclass Lignans

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