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Dihydronepetalactone

PubChem CID: 519465

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Compound Synonyms Dihydronepetalactone, 4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one, 21950-33-4, 4,7-dimethyl-octahydrocyclopenta[c]pyran-1-one, Isodihydronepetalactone, Isonepetalactone, dihydro-, Nepetalactone, isodihydro-, 4,7-dimethyl-octahydrocyclopenta(c)pyran-1-one, .alpha.-Dihydronepetalactone, Nepetalactone, .alpha.-dihydro-, 4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta(c)pyran-1-one, 3,4.alpha.-dihydro-4a.alpha.,7.alpha.,7a.alpha.-Nepetalactone, 4.alpha.,7.alpha.-Dimethylhexahydrocyclopenta[c]pyran-1(3H)-one, SCHEMBL4636087, DTXSID80334037, CHEBI:189952, LSRNBGXEEKNZHN-UHFFFAOYSA-N, Cyclopenta[c]pyran-1(3H)-one, hexahydro-4,7-dimethyl-, 872-688-8, 952722-18-8
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2CCCC12
Np Classifier Class Iridoids monoterpenoids
Deep Smiles CCCOC=O)CC6CCC5C
Heavy Atom Count 12.0
Classyfire Class Prenol lipids
Description Constituent of Nepeta cataria (catnip). Dihydronepetalactone is found in tea and herbs and spices.
Scaffold Graph Node Level OC1OCCC2CCCC21
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 200.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.6
Superclass Lipids and lipid-like molecules
Subclass Terpene lactones
Gsk 4 400 Rule True
Molecular Formula C10H16O2
Scaffold Graph Node Bond Level O=C1OCCC2CCCC12
Prediction Swissadme 0.0
Inchi Key LSRNBGXEEKNZHN-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9
Logs -2.403
Rotatable Bond Count 0.0
Logd 1.702
Synonyms Dihydronepetalactone, dihydro nepetalactone, dihydronepetalactone, dihydronepetalactone 7, dihydronepetalactone n3
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Dihydronepetalactone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 168.115
Formal Charge 0.0
Monoisotopic Mass 168.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 168.23
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.4958632
Inchi InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3
Smiles CC1CCC2C1C(=O)OCC2C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Terpene lactones
Np Classifier Superclass Monoterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Actinidia Callosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Actinidia Chrysantha (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Actinidia Deliciosa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Actinidia Eriantha (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Actinidia Glaucophylla (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Actinidia Kolomikta (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Actinidia Latifolia (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Actinidia Rubricaulis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Avicennia Alba (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Basella Alba (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Clinopodium Nepeta (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Grewia Polygama (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ipomea Alba (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Morus Cathayana (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Morus Macroma (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Morus Mongolica (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Morus Nigra (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Nepeta Ciliaris (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Nepeta Clarkei (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Nepeta Coerulascens (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Nepeta Discolor (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Nepeta Erecta (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Nepeta Eriostachya (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Nepeta Floccosa (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Nepeta Glutinosa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Nepeta Govaniana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698415
  • 56. Outgoing r'ship FOUND_IN to/from Nepeta Granatensis (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Nepeta Greta (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Nepeta Hindostana (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Nepeta Laevigata (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Nepeta Leucolaena (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Nepeta Leucophylla (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Nepeta Longibracteata (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Nepeta Multifida (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030404
  • 65. Outgoing r'ship FOUND_IN to/from Nepeta Persica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Nepeta Podostachys (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Nepeta Raphanorhiza (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
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