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Nepetalactone trans-cis-form

PubChem CID: 442430

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Compound Synonyms trans-cis-Nepetalactone, Epinepetalactone, Isonepetalactone, 17257-15-7, trans,cis-Nepetalactone, E,Z-Nepetalactone, Nepetalactone trans-cis-form, (+)-trans,cis-Nepetalactone, (4As,7S,7aS)-Nepetalactone, Nepetalactone, (+)-(4aS,7S,7aS)-, UNII-VZ45G6PT5C, VZ45G6PT5C, (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one, 4a.alpha.,7.alpha.,7a.beta.-Nepetalactone, (+)-(4aS,7S,7aS)-nepetalactone, Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aS,7S,7aS)-, (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one, 4aalpha,7alpha,7abeta-Nepetalactone, CHEBI:7519, SCHEMBL13039924, DTXSID00169348, ZDKZHVNKFOXMND-ZQARSLAVSA-N, LMPR0102070014, C09792, Q27107520, (4aalpha,7alpha,7abeta)-5,6,7,7a-tetrahydro-4,7-dimethylcyclopenta[c]pyran-1(4aH)-one
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 12.0
Isotope Atom Count 0.0
Molecular Complexity 242.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Prediction Hob 1.0
Xlogp 1.9
Molecular Formula C10H14O2
Prediction Swissadme 0.0
Inchi Key ZDKZHVNKFOXMND-ZQARSLAVSA-N
Fcsp3 0.7
Logs -1.822
Rotatable Bond Count 0.0
Logd 1.907
Compound Name Nepetalactone trans-cis-form
Prediction Hob Swissadme 0.0
Exact Mass 166.099
Formal Charge 0.0
Monoisotopic Mass 166.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 166.22
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -2.073864
Inchi InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1
Smiles C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Clinopodium Nepeta (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Nepeta Ciliaris (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Nepeta Clarkei (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Nepeta Coerulascens (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Nepeta Discolor (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Nepeta Erecta (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Nepeta Eriostachya (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Nepeta Floccosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Nepeta Glutinosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Nepeta Govaniana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Nepeta Granatensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Nepeta Greta (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Nepeta Hindostana (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Nepeta Laevigata (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Nepeta Leucolaena (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Nepeta Leucophylla (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Nepeta Longibracteata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Nepeta Persica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Nepeta Podostachys (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Nepeta Raphanorhiza (Plant) Rel Props:Reference:
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