Isobornyl acetate
PubChem CID: 247573
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isobornyl acetate, Pichtosin, 125-12-2, Pichtosine, Isoborneol, acetate, Acetic acid, isobornyl ester, acetic acid isobornyl ester, bornyl-acetate, NSC-62486, Isobornyl Acetate,(S), SCHEMBL1133020, NSC62486, AKOS015904128, PD132899, E88573, Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, exo-, (1S,2S,4S)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL ACETATE |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@@H]C[C@]5C)CC5)))C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGEKLUUHTZCSIP-JFGNBEQYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.582 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.288 |
| Synonyms | iso-bornyl acetate, isobornyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Isobornyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| 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 | -3.6339979999999996 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2CC[C@]1(C2(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1147 - 2. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1147391 - 3. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884775 - 4. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698941 - 5. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1105 - 6. Outgoing r'ship
FOUND_INto/from Altingia Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1250 - 7. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 8. Outgoing r'ship
FOUND_INto/from Artemisia Japonica (Plant) Rel Props:Reference:ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Artemisia Myriantha (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699188 - 10. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 11. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 12. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895181 - 13. Outgoing r'ship
FOUND_INto/from Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814 - 14. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 17. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700224 - 18. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1949 - 19. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445 - 20. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 21. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698202 - 22. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 23. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1686 - 24. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698304 - 25. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1680 - 26. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781 - 27. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1053 - 29. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Cymbopogon Flexuosus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1007218 - 33. Outgoing r'ship
FOUND_INto/from Cymbopogon Microstachys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698929 - 34. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854486 - 36. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699780 - 37. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 38. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 39. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 40. Outgoing r'ship
FOUND_INto/from Eucalyptus Delegatensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 41. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<214::aid-ffj814>3.0.co;2-h - 42. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 43. Outgoing r'ship
FOUND_INto/from Eucalyptus Saligna (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 44. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 45. Outgoing r'ship
FOUND_INto/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699567 - 46. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643345 - 47. Outgoing r'ship
FOUND_INto/from Ferula Ovina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643640 - 48. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1496 - 49. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20818927 - 50. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.985 - 51. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 52. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644074 - 53. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 55. Outgoing r'ship
FOUND_INto/from Juniperus Squamata (Plant) Rel Props:Reference:ISBN:9770972795006 - 56. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699403 - 57. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.820672 - 58. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:ISBN:9770972795006 - 59. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.1001527 - 60. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 61. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<47::aid-ffj690>3.0.co;2-0 - 62. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318 - 63. Outgoing r'ship
FOUND_INto/from Machilus Gamblei (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699455 - 64. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1742 - 65. Outgoing r'ship
FOUND_INto/from Magnolia Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644108 - 66. Outgoing r'ship
FOUND_INto/from Marrubium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700065 - 67. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 68. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 69. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 70. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199801/02)13:1<59::aid-ffj693>3.0.co;2-l - 71. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 72. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346 - 73. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318 - 74. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3318 - 75. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 76. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699135 - 77. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1178 - 78. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700368 - 79. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700235 - 80. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226 - 81. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730010402 - 82. Outgoing r'ship
FOUND_INto/from Rubus Ulmifolius (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699766 - 83. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 84. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<45::aid-ffj774>3.0.co;2-s - 85. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070109 - 86. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3514 - 87. Outgoing r'ship
FOUND_INto/from Satureja Thymbra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489 - 88. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699913 - 89. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698544 - 90. Outgoing r'ship
FOUND_INto/from Taxodium Distichum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701161 - 91. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076739 - 92. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489 - 93. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764159 - 94. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643346 - 95. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1914 - 96. Outgoing r'ship
FOUND_INto/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1359681 - 97. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1598 - 98. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698692