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1,10-Di-epcubenol

PubChem CID: 91748749

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Compound Synonyms 1,10-Di-epcubenol, COGPRPSWSKLKTF-APIJFGDWSA-N
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCCC2C1
Np Classifier Class Cadinane sesquiterpenoids, Zizaane sesquiterpenoids
Deep Smiles CC=C[C@@H][C@]CC6))O)[C@H]C)CC[C@@H]6CC)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 292.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=CC2CCCCC2CC1
Prediction Swissadme 1.0
Inchi Key COGPRPSWSKLKTF-APIJFGDWSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -5.036
Rotatable Bond Count 1.0
Logd 4.304
Synonyms 1,10-di-epi-cubenol
Esol Class Soluble
Functional Groups CC(C)=CC, CO
Compound Name 1,10-Di-epcubenol
Prediction Hob Swissadme 1.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.4837064
Inchi InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1
Smiles C[C@@H]1CC[C@@H]([C@H]2[C@]1(CCC(=C2)C)O)C(C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3292
  • 2. Outgoing r'ship FOUND_IN to/from Argania Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699801
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  • 4. Outgoing r'ship FOUND_IN to/from Caesalpinia Decapetala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703475
  • 5. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610
  • 6. Outgoing r'ship FOUND_IN to/from Chamaecyparis Obtusa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685
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  • 10. Outgoing r'ship FOUND_IN to/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700149
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  • 22. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1521
  • 23. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
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  • 25. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643486
  • 26. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698036
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  • 29. Outgoing r'ship FOUND_IN to/from Juniperus Semiglobosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698036
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  • 32. Outgoing r'ship FOUND_IN to/from Matthiola Incana (Plant) Rel Props:Source_db:npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643432
  • 34. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1423247
  • 35. Outgoing r'ship FOUND_IN to/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1118411
  • 36. Outgoing r'ship FOUND_IN to/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 37. Outgoing r'ship FOUND_IN to/from Neolitsea Fischeri (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700012
  • 38. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643591
  • 39. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.855362
  • 40. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255
  • 41. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643591
  • 42. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 43. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699413
  • 44. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217
  • 46. Outgoing r'ship FOUND_IN to/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121
  • 47. Outgoing r'ship FOUND_IN to/from Pleiospermium Alatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712273
  • 48. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643500
  • 49. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486
  • 50. Outgoing r'ship FOUND_IN to/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987
  • 51. Outgoing r'ship FOUND_IN to/from Salvia Leucantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699953
  • 52. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448
  • 53. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514
  • 54. Outgoing r'ship FOUND_IN to/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1350
  • 56. Outgoing r'ship FOUND_IN to/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712068
  • 57. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700485
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  • 60. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Source_db:npass_chem_all
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