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5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

PubChem CID: 46890015

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Compound Synonyms CHEMBL1082603
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 210.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CC3CCC(CCC4CCCC5CC(C6CCCCC6)C(C6CCCCC6)C45)CC3C2C2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C32)CC1
Np Classifier Class Oligomeric stibenes
Deep Smiles Occcccc6))COcc[C@@H]5cccO)ccc6[C@H]cccO)ccc6)O))))))CO5)cccccc6))O))))))))))))))cccc6))/C=C/cccO)ccc6[C@H]cccO)ccc6)O))))))[C@H]O5)cccccc6))O
Heavy Atom Count 68.0
Classyfire Class 2-arylbenzofuran flavonoids
Scaffold Graph Node Level C1CCC(C2OC3CCC(CCC4CCCC5OC(C6CCCCC6)C(C6CCCCC6)C45)CC3C2C2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C32)CC1
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 10.0
Gsk 4 400 Rule False
Molecular Formula C56H42O12
Scaffold Graph Node Bond Level C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccc2c(c1)C(c1cccc3c1C(c1ccccc1)C(c1ccccc1)O3)C(c1ccccc1)O2
Prediction Swissadme 0.0
Inchi Key WZKKRZSJTLGPHH-GXHOOJFBSA-N
Silicos It Class Insoluble
Fcsp3 0.1071428571428571
Logs -3.082
Rotatable Bond Count 8.0
Logd 3.898
Synonyms vitisin c
Esol Class Insoluble
Functional Groups c/C=C/c, cO, cOC
Compound Name 5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Prediction Hob Swissadme 0.0
Exact Mass 906.268
Formal Charge 0.0
Monoisotopic Mass 906.268
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 906.9
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -11.732180941176473
Inchi InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55?,56?/m0/s1
Smiles C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)OC([C@H]5C6=C7[C@@H](C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Nring 11.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Stilbenoids

  • 1. Outgoing r'ship FOUND_IN to/from Trigonella Balansae (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Trigonella Caerulea (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Trigonella Corniculata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Trigonella Emodi (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Trigonella Incisa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Trigonella Occulta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
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