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2-Cyano-2,3-seco-4-yliden-olean-12-enoic acid

PubChem CID: 44562528

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Compound Synonyms CHEMBL486853, BDBM50245649, 2-Cyano-2,3-seco-4-yliden-olean-12-enoic acid
Topological Polar Surface Area 61.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 925.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id P11511
Iupac Name (1S,2S,4aR,4bS,6aS,9R,10S,10aS,12aR)-1-(2-cyanoethyl)-1,4a,4b,9,10-pentamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
Prediction Hob 0.0
Xlogp 7.6
Molecular Formula C30H45NO2
Prediction Swissadme 0.0
Inchi Key SXPZSMMJUUHTBE-MTCIRRIFSA-N
Fcsp3 0.8
Logs -5.671
Rotatable Bond Count 4.0
Logd 4.954
Compound Name 2-Cyano-2,3-seco-4-yliden-olean-12-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 451.345
Formal Charge 0.0
Monoisotopic Mass 451.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 451.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.164509
Inchi InChI=1S/C30H45NO2/c1-19(2)22-12-14-29(7)24(27(22,5)13-8-18-31)10-9-23-25-21(4)20(3)11-15-30(25,26(32)33)17-16-28(23,29)6/h9,20-22,24-25H,1,8,10-17H2,2-7H3,(H,32,33)/t20-,21+,22+,24-,25+,27+,28-,29-,30+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC#N)C(=C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ilex Aquifolium (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ilex Brevicuspis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ilex Cornuta (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ilex Denticulata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Ilex Dumosa (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ilex Excelsa (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ilex Hainanensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Ilex Kaushue (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Ilex Latifolia (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Ilex Lepta (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ilex Paraguariensis (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ilex Pedunculosa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ilex Pubescens (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Ilex Purpurea (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ilex Taubertiana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ilex Wightiana (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Quercus Ilex (Plant) Rel Props:Reference:
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