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Isophytol

PubChem CID: 10453

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Compound Synonyms ISOPHYTOL, 505-32-8, 3,7,11,15-Tetramethylhexadec-1-en-3-ol, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-, NSC 93744, 2,6,10,14-Tetramethylhexadec-15-en-14-ol, HSDB 5673, UNII-A831ZI6VIM, EINECS 208-008-8, A831ZI6VIM, 2,6,10-Trimethyl-14-vinylpentadecan-14-ol, 1-phyten-3-ol, DTXSID2025474, AI3-25090, ISOPHYTOL [MI], ISOPHYTOL [HSDB], NSC-93744, DTXCID005474, 1-Hexadecene-3-ol, 3,7,11,15-tetramethyl, EC 208-008-8, Hexadec-1-en-3-ol, 3,7,11,15-tetramethyl-, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol, Isovegetable Alcohol, (R,R)-Isophytol, MFCD00048380, Isophytol, >95%, Isophytol, >=97.0%, SCHEMBL21429, MLS002415735, CHEMBL453797, HMS3039F03, NSC93744, VQA64530, Tox21_200139, STK675859, 3,7,11,15Tetramethyl1hexadecen3ol, AKOS005593873, 2,6,10Trimethyl14vinylpentadecan14ol, HY-W127745, 1Hexadecen3ol, 3,7,11,15tetramethyl, 2,6,10,14Tetramethylhexadec15en14ol, NCGC00090800-01, NCGC00090800-02, NCGC00090800-03, NCGC00257693-01, AC-19997, BS-42420, CAS-505-32-8, PD013914, SMR001370903, DB-051788, 3,7,11,15-tetramethyl-1-hexadecene-3-ol, CS-0185936, I0145, NS00006699, 1-Hexadecyl-3-ol, 3,7,11,15-tetramethyl, 3,7,11,15-Tetramethyl-1-hexadecen-3-ol #, D91087, 3,7,11,15-tetramethyl-3-hydroxy-1-hexadecene, 1-Hexadecen-3-ol,7,11,15-tetramethyl- (VAN8C, SR-01000526357, SR-01000526357-1, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl- (VAN), Q26841319, 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-(VAN) (8CI), 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-(VAN) (8CI)(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Np Classifier Class Phytane diterpenoids
Deep Smiles C=CCCCCCCCCCCCCCC)C)))))C)))))C)))))O)C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 259.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q03164, P16050, P08684, P83916, P10275, Q9UBT6, O94782, P10145, P51449
Iupac Name 3,7,11,15-tetramethylhexadec-1-en-3-ol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT792, NPT109
Xlogp 7.8
Gsk 4 400 Rule False
Molecular Formula C20H40O
Prediction Swissadme 0.0
Inchi Key KEVYVLWNCKMXJX-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9
Logs -6.432
Rotatable Bond Count 13.0
Logd 5.731
Synonyms (iso)phytol, iso-phytol, isophytol
Esol Class Moderately soluble
Functional Groups C=CC, CO
Compound Name Isophytol
Prediction Hob Swissadme 0.0
Exact Mass 296.308
Formal Charge 0.0
Monoisotopic Mass 296.308
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 296.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.753441799999999
Inchi InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
Smiles CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644015
  • 2. Outgoing r'ship FOUND_IN to/from Alkanna Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1007/s10068-010-0168-x
  • 3. Outgoing r'ship FOUND_IN to/from Anethum Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 4. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 5. Outgoing r'ship FOUND_IN to/from Bassia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644076
  • 6. Outgoing r'ship FOUND_IN to/from Bougainvillea Spectabilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.794014
  • 7. Outgoing r'ship FOUND_IN to/from Carum Carvi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 8. Outgoing r'ship FOUND_IN to/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.958
  • 9. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698069
  • 10. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 11. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 12. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 13. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1079
  • 14. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728
  • 16. Outgoing r'ship FOUND_IN to/from Garcinia Atroviridis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3118
  • 17. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108
  • 19. Outgoing r'ship FOUND_IN to/from Ipomoea Aquatica (Plant) Rel Props:Reference:ISBN:9788172362300
  • 20. Outgoing r'ship FOUND_IN to/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150
  • 21. Outgoing r'ship FOUND_IN to/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114
  • 22. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9780387706375
  • 23. Outgoing r'ship FOUND_IN to/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965
  • 24. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 25. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.974077
  • 26. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006
  • 28. Outgoing r'ship FOUND_IN to/from Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1035
  • 29. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 30. Outgoing r'ship FOUND_IN to/from Momordica Charantia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 31. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006
  • 33. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 34. Outgoing r'ship FOUND_IN to/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255
  • 35. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.931255
  • 36. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1779
  • 38. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 39. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700201
  • 40. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700074
  • 42. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
  • 43. Outgoing r'ship FOUND_IN to/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800
  • 44. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554263
  • 45. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700222
  • 46. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699889
  • 47. Outgoing r'ship FOUND_IN to/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 48. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958
  • 50. Outgoing r'ship FOUND_IN to/from Taxus Baccata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700371
  • 51. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112
  • 52. Outgoing r'ship FOUND_IN to/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133
  • 53. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712206
  • 54. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 55. Outgoing r'ship FOUND_IN to/from Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063
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