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(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

PubChem CID: 470259

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Compound Synonyms (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles C=CCC[C@][C@@H][C@@H]6C))[C@H]CCC[C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 801.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.6
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1
Prediction Swissadme 0.0
Inchi Key IOPDFSGGBHSXSV-MIISSIQISA-N
Silicos It Class Poorly soluble
Fcsp3 0.9333333333333332
Logs -5.367
Rotatable Bond Count 0.0
Logd 4.886
Synonyms arnidenediol, arnidiol
Esol Class Poorly soluble
Functional Groups C=C(C)C, CO
Compound Name (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.3729136
Inchi InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22?,23+,24+,25+,27+,28-,29-,30-/m1/s1
Smiles C[C@H]1[C@H]2[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CCC1=C)C)O)C)C)(C)C)O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ampelopsis Japonica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Atractylodes Japonica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aucuba Japonica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Bazzania Japonica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Berberis Japonica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Blepharis Edulis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 18. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Caesalpinia Japonica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Reference:ISBN:9788172361266
  • 21. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Cayratia Japonica (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Centipeda Minima (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361792
  • 25. Outgoing r'ship FOUND_IN to/from Chionographis Japonica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Cleyera Japonica (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Cyanus Segetum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 36. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Inula Cappa (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Inula Cuspidata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Inula Eupatorioides (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Inula Falconeri (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Inula Grandis (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Inula Grantioides (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Inula Hupehensis (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Inula Magnifica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Inula Nervosa (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Inula Obtusifolia (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Inula Rhizocephala (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Inula Royleana (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Inula Salsoloides (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Inula Thapsoides (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Maesa Japonica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Metaplexis Japonica (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 113. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
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