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Eremophilene

PubChem CID: 12309744

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Compound Synonyms Eremophilene, 10219-75-7, Eremophila-1(10),11-diene, UNII-OPI7MD81JT, OPI7MD81JT, Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7R,8aR)-, (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene, Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7alpha,8aalpha))-, (-)-eremophilene, DTXSID30144729, CHEBI:142091, QEBNYNLSCGVZOH-GZBFAFLISA-N, NAPHTHALENE, 1,2,3,5,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,7.ALPHA.,8A.ALPHA.))-, AKOS015903138, Q27285775, (1S,7R,8aR)-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-naphthalene, (3R,4aR,5S)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene, (1S-(1alpha,7alpha,8aalpha))-1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-naphthalene
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 C1CCC2CCCCC2C1
Np Classifier Class Eremophilane sesquiterpenoids
Deep Smiles CC=C)[C@@H]CCC=CCC[C@@H][C@]6C%10)C))C
Heavy Atom Count 15.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2CCCCC2C1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 297.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.2
Gsk 4 400 Rule False
Molecular Formula C15H24
Scaffold Graph Node Bond Level C1=C2CCCCC2CCC1
Prediction Swissadme 0.0
Inchi Key QEBNYNLSCGVZOH-GZBFAFLISA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -5.076
Rotatable Bond Count 1.0
Logd 4.167
Synonyms (+)-eremophilene, eremophila-1(10),11-diene, eremophilene, eremorphilene
Esol Class Moderately soluble
Functional Groups C=C(C)C, CC=C(C)C
Compound Name Eremophilene
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 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.3422133999999994
Inchi InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1
Smiles C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)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

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess17048
  • 4. Outgoing r'ship FOUND_IN to/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Amomum Compactum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Amomum Krervanh (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923
  • 8. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833
  • 12. Outgoing r'ship FOUND_IN to/from Cajanus Cajan (Plant) Rel Props:Reference:ISBN:9788185042145
  • 13. Outgoing r'ship FOUND_IN to/from Callistemon Lanceolatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700800
  • 14. Outgoing r'ship FOUND_IN to/from Chrysanthemum Zawadskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1236
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1790
  • 19. Outgoing r'ship FOUND_IN to/from Clinopodium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<60::aid-ffj785>3.0.co;2-0
  • 20. Outgoing r'ship FOUND_IN to/from Cordia Cylindrostachya (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697864
  • 21. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Cynanchum Stauntoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361150; ISBN:9788185042084
  • 27. Outgoing r'ship FOUND_IN to/from Garcinia Huillensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1420
  • 28. Outgoing r'ship FOUND_IN to/from Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644074
  • 29. Outgoing r'ship FOUND_IN to/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3294
  • 31. Outgoing r'ship FOUND_IN to/from Kaempferia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643739
  • 32. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703494
  • 33. Outgoing r'ship FOUND_IN to/from Lantana Montevidensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.703494
  • 34. Outgoing r'ship FOUND_IN to/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331141
  • 35. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Nicotiana Rustica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698517
  • 37. Outgoing r'ship FOUND_IN to/from Ocimum Americanum (Plant) Rel Props:Reference:ISBN:9788185042145
  • 38. Outgoing r'ship FOUND_IN to/from Ocimum Campechianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700843
  • 39. Outgoing r'ship FOUND_IN to/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958553
  • 40. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042138
  • 41. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 43. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611
  • 44. Outgoing r'ship FOUND_IN to/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699783
  • 46. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1111/1750-3841.12118
  • 47. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408
  • 48. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417746
  • 49. Outgoing r'ship FOUND_IN to/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 50. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 51. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 52. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 53. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644103
  • 54. Outgoing r'ship FOUND_IN to/from Tetradium Glabrifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.894893
  • 55. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 58. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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