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Medioresinol

PubChem CID: 181681

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Compound Synonyms MEDIORESINOL, 40957-99-1, (+)-Medioresinol, Medioresil, (-)-medioresinol, 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol, CHEBI:67644, (+)-Mediaresinol, Medioresinol, (+)-, J74JLA8FFA, CHEMBL376507, SCHEMBL3486411, DTXSID50961334, 2,6-Dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenol, (+)-Mediaresinol, HY-N3307, AKOS040760549, DA-65316, FM159560, MS-26440, CS-0023864, C22585, G14091, Q27136115, 2,6-Dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenol, 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol, 4-[4-(4-Hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol, Phenol, 2,6-dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, Phenol, 2,6-dimethoxy-4-[tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, [1S-(1alpha,3aalpha,4alpha,6aalpha)]-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 86.6
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))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O
Heavy Atom Count 28.0
Classyfire Class Furanoid lignans
Description Medioresinol 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. Medioresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Medioresinol can be found in a number of food items such as garden tomato (variety), common buckwheat, radish (variety), and black elderberry, which makes medioresinol a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 503.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C21H24O7
Scaffold Graph Node Bond Level c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1
Prediction Swissadme 1.0
Inchi Key VJOBNGRIBLNUKN-BMHXQBNDSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4285714285714285
Logs -4.106
Rotatable Bond Count 5.0
Logd 2.704
Synonyms (+)-Medioresinol, (+)-medioresinol, +-medioresinol, medioresinol,(+)-
Esol Class Soluble
Functional Groups COC, cO, cOC
Compound Name Medioresinol
Prediction Hob Swissadme 1.0
Exact Mass 388.152
Formal Charge 0.0
Monoisotopic Mass 388.152
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 388.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.6528220571428576
Inchi InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans

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