alpha-Bourbonene
PubChem CID: 530816
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| Compound Synonyms | alpha-Bourbonene, .alpha.-Bourbonene, a-Bourbonene, 3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene, 3,7-dimethyl-10-propan-2-yltricyclo(5.3.0.02,6)dec-3-ene, a-cis-Bergamotene, CHEBI:88649, 5208-58-2, Q22162855 |
|---|---|
| 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 | C1CC2C(C1)C1CCCC21 |
| Np Classifier Class | Bourbonane sesquiterpenoids |
| Deep Smiles | CCCCCCC5CC=CCC75)))C))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Alpha-bourbonene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Alpha-bourbonene can be found in common oregano and sweet bay, which makes alpha-bourbonene a potential biomarker for the consumption of these food products. Alpha-bourbonene can be found primarily in saliva. |
| Scaffold Graph Node Level | C1CC2C(C1)C1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyl-10-propan-2-yltricyclo[5.3.0.02,6]dec-3-ene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2C(C1)C1CCCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAIMMSRDTUMTQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.655 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.607 |
| Synonyms | alpha-Bourbonene, abourbonene, alpha-bourbonene, bourbonene, α-bourbonene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | alpha-Bourbonene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8571134000000002 |
| Inchi | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3 |
| Smiles | CC1=CCC2C1C3C2(CCC3C(C)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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