alpha-Zingiberene
PubChem CID: 521253
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| Compound Synonyms | (-)-Zingiberene, l-Zingiberene, alpha-Zingiberene, 5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene, 1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, [S-(R*,S*)]-, alpha -zingiberene, alpha -zingibirene, .alpha.-Zingiberene, (-)-Zingiberene, l-Zingiberene, -Zingiberene, 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene, DTXSID70862036, 5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene # |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCCCC=CC=C6))C)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of ginger oiland is) also from wild thyme (Thymus serpyllum), long pepper (Piper longum) and kua (Curcuma zedoaria). Zingiberene is found in many foods, some of which are cloves, pepper (spice), ginger, and turmeric. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| 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-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKOXKGNSUHTUBV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.073 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.824 |
| Synonyms | (-)-Zingiberene, &alpha, -zingiberene, &alpha, -zingibirene, 5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene, a-Zingiberene, alpha -Zingiberene, alpha -Zingibirene, Alpha-zingiberene, l-Zingiberene, Zingiberene, alpha-Zingiberene, L-Zingiberene, (-)-zingiberene, (−)-zingiberene, 1,3-cyclohexandiene,5(1,5-dimethyl-4-hexenyl)-2-methyl(mw=204), zingiberene, alpha, zingiberene,alpha- |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCCC=C1, CC=C(C)C |
| Compound Name | alpha-Zingiberene |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.100113399999999 |
| Inchi | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3 |
| Smiles | CC1=CCC(C=C1)C(C)CCC=C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Cerefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1587316 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Blumea Lacera (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643326 - 9. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1365 - 21. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 25. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all