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Mulberrofuran D

PubChem CID: 5467256

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Compound Synonyms Mulberrofuran D, NSC649227, CHEMBL517247, SCHEMBL13233447, BDBM50303006, NSC-649227, 5-(7-(3,7-Dimethyl-2,6-octadienyl)-6-hydroxy-1-benzofuran-2-yl)-4-(3-methyl-2-butenyl)-1,3-benzenediol, 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
Topological Polar Surface Area 73.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 715.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., Q16665, Q99814, P18031, P00591
Iupac Name 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol
Prediction Hob 0.0
Target Id NPT211, NPT178
Xlogp 8.6
Molecular Formula C29H34O4
Prediction Swissadme 0.0
Inchi Key WCJPAQJEARHLGS-KEBDBYFISA-N
Fcsp3 0.3103448275862069
Logs -2.398
Rotatable Bond Count 8.0
Logd 5.106
Compound Name Mulberrofuran D
Prediction Hob Swissadme 0.0
Exact Mass 446.246
Formal Charge 0.0
Monoisotopic Mass 446.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 446.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -7.854103036363638
Inchi InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
Smiles CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=C(C(=CC(=C3)O)O)CC=C(C)C)O)/C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Adonis Mongolica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Mongolica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Cistanche Mongolica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Eurycoma Sp (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Morus Cathayana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Morus Macroma (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Morus Nigra (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Phlomis Mongolica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Pterocaulon Sp (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Quercus Mongolica (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Spiraea Mongolica (Plant) Rel Props:Reference:
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