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Widdrol

PubChem CID: 94334

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Compound Synonyms Widdrol, 6892-80-4, (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol, 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, (4aS-cis)-, 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a,7-tetramethyl-, cis-, (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo(7)annulen-7-ol, SCHEMBL6519819, CHEMBL2253133, DTXSID50988627, 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4a.alpha.,7.beta.-tetramethyl-, NS00120567, 1H-Benzocyclohepten-7-ol, 2,3,4,4a,5,6,7,8-octahydro-1,1,4aalpha,7beta-tetramethyl-
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 C1CCC2CCCCC2CC1
Np Classifier Class Cuparane sesquiterpenoids
Deep Smiles C[C@@]O)CC=C[C@@]CC7))C)CCCC6C)C
Heavy Atom Count 16.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2CCCCC2CC1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 315.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 4.1
Gsk 4 400 Rule False
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=C2CCCCC2CCCC1
Prediction Swissadme 0.0
Inchi Key BXGVVQADPFXGHD-LSDHHAIUSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -2.997
Rotatable Bond Count 0.0
Logd 3.269
Synonyms widdrol
Esol Class Soluble
Functional Groups CC=C(C)C, CO
Compound Name Widdrol
Prediction Hob Swissadme 0.0
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 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.7891063999999997
Inchi InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1
Smiles C[C@@]12CCCC(C1=CC[C@@](CC2)(C)O)(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 Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1198
  • 2. Outgoing r'ship FOUND_IN to/from Aglaia Meridionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alseodaphne Semecarpifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3525
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Bupleurum Longicaule (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699268
  • 13. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.998720
  • 14. Outgoing r'ship FOUND_IN to/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164
  • 15. Outgoing r'ship FOUND_IN to/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001
  • 23. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643373
  • 24. Outgoing r'ship FOUND_IN to/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Ficus Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001
  • 38. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:ISBN:9788171360536
  • 39. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643633
  • 40. Outgoing r'ship FOUND_IN to/from Juniperus Recurva (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138
  • 41. Outgoing r'ship FOUND_IN to/from Juniperus Squamata (Plant) Rel Props:Reference:ISBN:9788185042138
  • 42. Outgoing r'ship FOUND_IN to/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Lagenaria Siceraria (Plant) Rel Props:Source_db:npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644029
  • 47. Outgoing r'ship FOUND_IN to/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Mikania Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699596
  • 50. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678
  • 52. Outgoing r'ship FOUND_IN to/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 53. Outgoing r'ship FOUND_IN to/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 54. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 55. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1380542
  • 60. Outgoing r'ship FOUND_IN to/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800
  • 61. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647
  • 62. Outgoing r'ship FOUND_IN to/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 63. Outgoing r'ship FOUND_IN to/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 65. Outgoing r'ship FOUND_IN to/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343
  • 66. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200101/02)16:1<47::aid-ffj944>3.0.co;2-l
  • 67. Outgoing r'ship FOUND_IN to/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 69. Outgoing r'ship FOUND_IN to/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 70. Outgoing r'ship FOUND_IN to/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698865
  • 71. Outgoing r'ship FOUND_IN to/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575
  • 73. Outgoing r'ship FOUND_IN to/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 74. Outgoing r'ship FOUND_IN to/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 75. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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