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Carotol

PubChem CID: 442347

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Compound Synonyms Carotol, (+)-Carotol, 465-28-1, (+)-8-Daucen-5-ol, NT5C9M36DE, Carotol, (+)-, CAROTOL [MI], DTXSID101318114, (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol, (3R,3AS,8AR)-2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-3A(1H)-AZULENOL, 3A(1H)-AZULENOL, 2,3,4,5,8,8A-HEXAHYDRO-6,8A-DIMETHYL-3-(1-METHYLETHYL)-, (3R,3AS,8AR)-, 3a(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3R-(3alpha,3aalpha,8aalpha))-, UNII-NT5C9M36DE, CHEBI:3431, SCHEMBL6514107, DTXCID101747903, LMPR0103550001, 3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-, FC174952, NS00113997, C09628, Q5045553, 866-557-4
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 C1CCC2CCCC2CC1
Np Classifier Class Daucane sesquiterpenoids
Deep Smiles CC=CC[C@@][C@@]CC7))O)[C@H]CC5))CC)C))))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 305.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H26O
Scaffold Graph Node Bond Level C1=CCC2CCCC2CC1
Prediction Swissadme 1.0
Inchi Key XZYQCFABZDVOPN-ILXRZTDVSA-N
Silicos It Class Soluble
Fcsp3 0.8666666666666667
Logs -4.148
Rotatable Bond Count 1.0
Logd 3.442
Synonyms carotol
Esol Class Soluble
Functional Groups CC=C(C)C, CO
Compound Name Carotol
Prediction Hob Swissadme 0.0
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
Lipinski Rule Of 5 True
Esol -3.4081063999999994
Inchi InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1
Smiles CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(C)C)C
Nring 2.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

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  • 21. Outgoing r'ship FOUND_IN to/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 22. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813237
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  • 32. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 34. Outgoing r'ship FOUND_IN to/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010602
  • 35. Outgoing r'ship FOUND_IN to/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700408
  • 38. Outgoing r'ship FOUND_IN to/from Muntingia Calabura (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700655
  • 39. Outgoing r'ship FOUND_IN to/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643921
  • 40. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1363001
  • 41. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 42. Outgoing r'ship FOUND_IN to/from Orthosiphon Thymiflorus (Plant) Rel Props:Reference:ISBN:9770972795006
  • 43. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 44. Outgoing r'ship FOUND_IN to/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1548
  • 45. Outgoing r'ship FOUND_IN to/from Salvia Hians (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643987
  • 46. Outgoing r'ship FOUND_IN to/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1350
  • 47. Outgoing r'ship FOUND_IN to/from Selinum Vaginatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.905873
  • 48. Outgoing r'ship FOUND_IN to/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275
  • 49. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3132
  • 50. Outgoing r'ship FOUND_IN to/from Torilis Leptophylla (Plant) Rel Props:Reference:ISBN:9788185042114
  • 51. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643596
  • 52. Outgoing r'ship FOUND_IN to/from Zanthoxylum Armatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700862
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