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Neovibsanin I

PubChem CID: 10788065

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Compound Synonyms neovibsanin I, ((E)-2-((3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl)ethenyl) 3-methylbut-2-enoate, [(E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate, CHEMBL497442, 205514-81-4
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 777.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 3.2
Molecular Formula C25H36O5
Prediction Swissadme 0.0
Inchi Key DOUGJCUAIIVOOP-RWHSQANCSA-N
Fcsp3 0.6
Logs -3.411
Rotatable Bond Count 9.0
Logd 2.874
Compound Name Neovibsanin I
Prediction Hob Swissadme 0.0
Exact Mass 416.256
Formal Charge 0.0
Monoisotopic Mass 416.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 416.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -3.876159600000001
Inchi InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21+,22-,25-/m0/s1
Smiles CC(=CCC[C@]1(C[C@H](C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)O)C)C
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Crassocephalum Crepidioides (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ficus Ruficaulis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Viburnum Suspensum (Plant) Rel Props:Source_db:npass_chem_all
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