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Episyringaresinol

PubChem CID: 12309694

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Compound Synonyms Episyringaresinol, 51152-20-6, epi-Syringaresinol, 4-[(3R,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, (+)-Episyringaresinol, (+)-epi-syringaresinol, CHEMBL4088700, DTXSID301314744, HY-N7333, AKOS040760384, DA-52952, CS-0113410, 4-[(3S,3aR,6R,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, NCGC00380572-01!4-[(3R,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
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
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 485.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 4-[(3R,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
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.2
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-GKHNXXNSSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4545454545454545
Logs -4.335
Rotatable Bond Count 6.0
Logd 2.463
Synonyms episyringaresinol
Esol Class Soluble
Functional Groups COC, cO, cOC
Compound Name Episyringaresinol
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
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
Np Classifier Superclass Lignans