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Abietyl alcohol

PubChem CID: 443474

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Compound Synonyms Abietyl alcohol, Abietinol, Abietol, abietadienol, abieta-7,13-dien-18-ol, 666-84-2, 642VCU97YR, [1R-(1alpha,4abeta,4balpha,10aalpha)]-1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol, CHEBI:29510, Podocarpa-7,13-dien-15-ol, 13-isopropyl-, ((1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanol, 1-phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-, UNII-642VCU97YR, Abietadien-18-ol, (1R-(1alpha,4Abeta,4balpha,10aalpha))-1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol, EINECS 211-564-4, Abieta-7,13-diene-18-ol, SCHEMBL460212, CHEMBL304954, DTXSID40216769, LMPR0104050006, [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol, Q27110107, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-METHANOL, 1-PHENANTHRENEMETHANOL, 1,2,3,4,4A,4B,5,6,10,10A-DECAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,10A.ALPHA.))-, 1-Phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl- )-,, InChI=1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s
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 C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Abietane diterpenoids
Deep Smiles OC[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CCC=C6)CC)C))))))))))C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 472.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id Q15118
Iupac Name [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.9
Superclass Lipids and lipid-like molecules
Subclass Diterpenoids
Gsk 4 400 Rule False
Molecular Formula C20H32O
Scaffold Graph Node Bond Level C1=CC2=CCC3CCCCC3C2CC1
Prediction Swissadme 1.0
Inchi Key GQRUHVMVWNKUFW-LWYYNNOASA-N
Silicos It Class Moderately soluble
Fcsp3 0.8
Logs -4.472
Rotatable Bond Count 2.0
State Solid
Logd 4.122
Synonyms Abieta-7,13-dien-18-ol, Abietadienol, Abietyl alcohol, Abietol, ((1R,4AR,4BR,10ar)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl)methanol, Abietinol, 7,13-abietadien-18-ol, abieta-7,13-dien-18-ol, abietinol, abietol
Esol Class Moderately soluble
Functional Groups CC=C(C)C=C(C)C, CO
Compound Name Abietyl alcohol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 288.245
Formal Charge 0.0
Monoisotopic Mass 288.245
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 288.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.558345
Inchi InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
Smiles CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Diterpenoids
Np Classifier Superclass Diterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Sachalinense (Plant) Rel Props:Source_db:npass_chem_all
  • 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 Ammi Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Anisomeles Indica (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr20165-609
  • 6. Outgoing r'ship FOUND_IN to/from Arcangelisia Gusanlung (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975
  • 9. Outgoing r'ship FOUND_IN to/from Brickellia Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Chamaemelum Scariosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Coleus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Copaifera Paupera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Crotalaria Lechnaultii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554249
  • 17. Outgoing r'ship FOUND_IN to/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573
  • 18. Outgoing r'ship FOUND_IN to/from Dunaliella Acidophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Elaeocarpus Serratus (Plant) Rel Props:Source_db:npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Entandrophragma Cylindricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Escallonia Philippiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Gleichenia Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Helipterum Strictum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Hesperocyparis Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Hippocratea Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701135
  • 28. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152
  • 29. Outgoing r'ship FOUND_IN to/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698715
  • 30. Outgoing r'ship FOUND_IN to/from Juniperus Thurifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Lathyrus Macrorrhizus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Magnolia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Picea Abies (Plant) Rel Props:Reference:ISBN:9788185042138
  • 39. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 40. Outgoing r'ship FOUND_IN to/from Plumbago Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Senecio Erraticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Tabebuia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Tanacetum Santolina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Tetradenia Riparia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3284
  • 46. Outgoing r'ship FOUND_IN to/from Timonius Kaniensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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