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Negundoin F

PubChem CID: 46229722

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Compound Synonyms NEGUNDOIN F, 2-(2-((1R,3S,6S)-3-hydroxy-2,2,6-trimethylcyclohexyl)ethyl)-4-propan-2-ylphenol, 2-[2-[(1R,3S,6S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4-propan-2-ylphenol, CHEMBL592483
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 350.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name 2-[2-[(1R,3S,6S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4-propan-2-ylphenol
Prediction Hob 0.0
Xlogp 5.6
Molecular Formula C20H32O2
Prediction Swissadme 0.0
Inchi Key MJTUPLOMIYNKBY-YJLNNSPDSA-N
Fcsp3 0.7
Logs -4.207
Rotatable Bond Count 4.0
Logd 4.735
Compound Name Negundoin F
Prediction Hob Swissadme 0.0
Exact Mass 304.24
Formal Charge 0.0
Monoisotopic Mass 304.24
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 304.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -5.199856981818183
Inchi InChI=1S/C20H32O2/c1-13(2)15-8-10-18(21)16(12-15)7-9-17-14(3)6-11-19(22)20(17,4)5/h8,10,12-14,17,19,21-22H,6-7,9,11H2,1-5H3/t14-,17+,19-/m0/s1
Smiles C[C@H]1CC[C@@H](C([C@@H]1CCC2=C(C=CC(=C2)C(C)C)O)(C)C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Negundo (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Reference:
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