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beta-Himachalene

PubChem CID: 11586487

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Compound Synonyms beta-Himachalene, 1461-03-6, Himachalene, .beta.-Himachalene, (R)-beta-himachalene, (+)-.beta.-Himachalene, himachal-1(11),4-diene, F8Y2422O3M, (4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene, (R)-2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene, (R)-3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene, (+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene, (4aR)-3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene, 1H-Benzocycloheptene, 2,4a.beta.,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (+)-, 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (R)-, UNII-F8Y2422O3M, CHEBI:49208, LCOSCMLXPAQCLQ-AWEZNQCLSA-N, .BETA.-HIMACHALENE, (+)-, 1H-Benzocycloheptene, 2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (+)-, Q27121532, 1H-BENZOCYCLOHEPTENE, 2,4A,5,6,7,8-HEXAHYDRO-3,5,5,9-TETRAMETHYL-, (4AR), 1H-Benzocycloheptene, 2,4a,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-, (4aR)-, 3,5,5,9-Tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[a]cycloheptene-, (R)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCCC2CC1
Np Classifier Class Himachalane sesquiterpenoids
Deep Smiles CC=C[C@H]C=CC)CCCC7C)C))))))CC6
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2CC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 315.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=CC2CCCCC=C2CC1
Prediction Swissadme 0.0
Inchi Key LCOSCMLXPAQCLQ-AWEZNQCLSA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.887
Rotatable Bond Count 0.0
Logd 4.65
Synonyms beta himachalene, beta-himachalene, β-himachalene, β-himachallene
Esol Class Soluble
Functional Groups CC(C)=C(C)C, CC(C)=CC
Compound Name beta-Himachalene
Prediction Hob Swissadme 0.0
Exact Mass 204.188
Formal Charge 0.0
Monoisotopic Mass 204.188
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 204.35
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5892133999999998
Inchi InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1
Smiles CC1=C[C@H]2C(=C(CCCC2(C)C)C)CC1
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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  • 37. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001
  • 39. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1527
  • 40. Outgoing r'ship FOUND_IN to/from Juniperus Phoenicea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030104
  • 41. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417061
  • 42. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Source_db:npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Mammea Suriga (Plant) Rel Props:Reference:ISBN:9770972795006
  • 44. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.971069
  • 45. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699217
  • 46. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212
  • 48. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 49. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172363093
  • 52. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700855
  • 53. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.971069
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