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Rosifoliol

PubChem CID: 527256

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Compound Synonyms Rosifoliol, (+)-Rosifoliol, 2-(4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl)propan-2-ol, 2-((2R,4aS,8R)-4a,8-Dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl)propan-2-ol, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-.alpha.,.alpha.,4a,8-tetramethyl-, (2R,4aS,8R)-, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-.alpha.,.alpha.,4a,8-tetramethyl-, [2R-(2.alpha.,4a.beta.,8.beta.)]-, CHEBI:191816, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R,4aS,8R)-, 2-Naphthalenemethanol, 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-(2alpha,4abeta,8beta))-, 2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-ol, Q67880166, [2R-(2alpha,4abeta,8beta)]- 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
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 C1CCC2CCCCC2C1
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles CCCCCCC6=CCCC6))CO)C)C)))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Description Constituent of Rubus rosifolius (Mauritius raspberry). Rosifoliol is found in fruits.
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 303.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-(4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)propan-2-ol
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=C2CCCCC2CCC1
Prediction Swissadme 1.0
Inchi Key SRHDLIDOZXPROB-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -3.569
Rotatable Bond Count 1.0
State Solid
Logd 3.559
Synonyms (+)-Rosifoliol, [2R-(2alpha,4abeta,8beta)]- 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol, Rosifoliol, [2R-(2alpha,4Abeta,8beta)]- 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol, rosifoliol
Esol Class Soluble
Functional Groups CC=C(C)C, CO
Compound Name Rosifoliol
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 222.198
Formal Charge 0.0
Monoisotopic Mass 222.198
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 222.37
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homopolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5971064
Inchi InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3
Smiles CC1CCCC2(C1=CC(CC2)C(C)(C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acca Sellowiana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698719
  • 2. Outgoing r'ship FOUND_IN to/from Aloysia Gratissima (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1346484
  • 3. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643939
  • 7. Outgoing r'ship FOUND_IN to/from Blumea Balsamifera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1571948
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781
  • 9. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1187674
  • 11. Outgoing r'ship FOUND_IN to/from Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1410075
  • 12. Outgoing r'ship FOUND_IN to/from Ferula Galbaniflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699856
  • 13. Outgoing r'ship FOUND_IN to/from Goniothalamus Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958563
  • 14. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 16. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1264276
  • 18. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 19. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643568
  • 20. Outgoing r'ship FOUND_IN to/from Satureja Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643720
  • 21. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129
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