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3,4-Dihydrocadalene

PubChem CID: 528708

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Compound Synonyms 3,4-Dihydrocadalene, (E)-Calacorene, alpha-corocalen, alpha-colocarene, .alpha.-Calacorene, 7,8-dihydrocadalene, 4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene, 4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene, 1,2-Dihydro-1-isopropyl-4,7-dimethylnaphthalene, 1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene, 9CI, Cadina-1,3,5,9-tetraene, (1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene, .alpha.-Calacorene, (+)-, CHEBI:88732, CUUMXRBKJIDIAY-UHFFFAOYSA-N, 1-isopropyl-4,7-dimethyl-1,2-dihydro-naphthalene, 1-isopropyl-4,7-dimethyl-1,2-dihydro-naph-thalene, Q27160655, 1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene, (S)-, 2-[(E)-2-(4-Chlorophenyl)ethenyl]-5,8-dimethoxy-6-nitroquinoline
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 15.0
Description Constituent of hop, sweet flag, Juniperus and other oils. 3,4-Dihydrocadalene is found in many foods, some of which are root vegetables, rosemary, herbs and spices, and alcoholic beverages.
Isotope Atom Count 0.0
Molecular Complexity 249.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
Prediction Hob 1.0
Class Prenol lipids
Xlogp 4.4
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Molecular Formula C15H20
Prediction Swissadme 0.0
Inchi Key CUUMXRBKJIDIAY-UHFFFAOYSA-N
Fcsp3 0.4666666666666667
Logs -5.749
Rotatable Bond Count 1.0
Logd 4.611
Synonyms (e)-calacorene, &alpha, -colocarene, &alpha, -corocalen, &alpha, -corocalene, 1,2-Dihydro-1-isopropyl-4,7-dimethylnaphthalene, 1,2-Dihydro-4,7-dimethyl-1-(1-methylethyl)naphthalene, 9CI, 3,4-Dihydrocadalene, 7,8-Dihydrocadalene, alpha-Calacorene, alpha-Colocarene, alpha-Corocalen, Calacorene, (e)-Calacorene, 1,2-dihydro-1-Isopropyl-4,7-dimethylnaphthalene, 1,2-dihydro-4,7-Dimethyl-1-(1-methylethyl)naphthalene, 9ci, alpha-Corocalene
Compound Name 3,4-Dihydrocadalene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 200.157
Formal Charge 0.0
Monoisotopic Mass 200.157
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 200.32
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homopolycyclic compounds
Esol -4.090315
Inchi InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3
Smiles CC1=CCC(C2=C1C=CC(=C2)C)C(C)C
Nring 2.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Acorus Calamus (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 Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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