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(1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol

PubChem CID: 86577299

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Compound Synonyms Alismol, BUPJOLXWQXEJSQ-KKUMJFAQSA-N, Guaia-6,10(14)-dien-4-.beta.-ol, (1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
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 CC1CCCCC2CCCC12
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles C=CCCC=C[C@H][C@H]7CC[C@]5C)O)))))))CC)C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCCCC2CCCC12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 326.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (1S,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C15H24O
Scaffold Graph Node Bond Level C=C1CCC=CC2CCCC12
Prediction Swissadme 1.0
Inchi Key BUPJOLXWQXEJSQ-KKUMJFAQSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Rotatable Bond Count 1.0
Synonyms alismol
Esol Class Soluble
Functional Groups C=C(C)C, CC(C)=CC, CO
Compound Name (1S,3aR,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
Prediction Hob Swissadme 1.0
Exact Mass 220.183
Formal Charge 0.0
Monoisotopic Mass 220.183
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 220.35
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.8349072
Inchi InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m0/s1
Smiles CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1
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 Abies Excelsa (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ailanthus Excelsa (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alisma Plantago (Plant) Rel Props:Reference:ISBN:9788172362140
  • 5. Outgoing r'ship FOUND_IN to/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Altingia Excelsa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Anthocleista Grandiflora (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Anthocleista Procera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Attalea Excelsa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Avagola Plantago (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Bunias Orientalis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Canna Orientalis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Cassia Senna (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cinchona Excelsa (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Jambhiri (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643776
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3258
  • 18. Outgoing r'ship FOUND_IN to/from Clematis Orientalis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Consolida Orientalis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Curcuma Aeruginosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Curcuma Amada (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Curcuma Angustifolia (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Curcuma Aromatica (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Curcuma Caesia (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Curcuma Heyneana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Curcuma Inodora (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Curcuma Longa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Curcuma Mangga (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Curcuma Montana (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Curcuma Petiolata (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Curcuma Pseudomontana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Curcuma Rubescens (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Curcuma Xanthorrhiza (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Curcuma Zerumbet (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1322008
  • 42. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Digitalis Orientalis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Elaeagnus Orientalis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Erythrina Orientalis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Erythrina Vogelii (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Gossypium Arboreum (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Gynura Bicolor (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2016
  • 49. Outgoing r'ship FOUND_IN to/from Helicia Excelsa (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Hippocratea Excelsa (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Ilex Excelsa (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Knightia Excelsa (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Matteuccia Orientalis (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Milicia Excelsa (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Murraya Kwangsiensis (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Napoleonaea Vogelii (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Nauclea Orientalis (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Picrasma Excelsa (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Pinus Excelsa (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Plantago Afra (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Plantago Alpina (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Plantago Amplexicaulis (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Plantago Bellardi (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Plantago Cornuti (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Plantago Depressa (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Plantago Erosa (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Plantago Himalaica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Plantago Hostifolia (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Plantago Indica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Plantago Major (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Plantago Media (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Plantago Pua (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Plantago Uniflora (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Platanus Orientalis (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Rhododendron Arboreum (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Scutellaria Orientalis (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Senna Auriculata (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Senna Didymobotrya (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Senna Floribunda (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Senna Holosericea (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Senna Insularis (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Senna Italica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Senna Lindheimeriana (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Senna Multiglandulosa (Plant) Rel Props:Source_db:npass_chem_all
  • 100. Outgoing r'ship FOUND_IN to/from Senna Multijuga (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Senna Prostrata (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Senna Septemtrionalis (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Senna Surattensis (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Senna Timoriensis (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Senna Uniflora (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Sida Orientalis (Plant) Rel Props:Reference:
  • 113. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Stipa Orientalis (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Tragopogon Orientalis (Plant) Rel Props:Reference:
  • 118. Outgoing r'ship FOUND_IN to/from Trema Orientalis (Plant) Rel Props:Reference:
  • 119. Outgoing r'ship FOUND_IN to/from Typha Orientalis (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Reference:
  • 121. Outgoing r'ship FOUND_IN to/from Vismia Orientalis (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Reference:
  • 123. Outgoing r'ship FOUND_IN to/from Wulfenia Orientalis (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:
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