Bergamotene
PubChem CID: 521569
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| Compound Synonyms | Bergamotene, beta-Bergamotene, UNII-2H330CKD1Z, Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, 6895-56-3, 2H330CKD1Z, beta-trans-bergamotene, .beta.-trans-Bergamotene, (-)-.beta.-trans-Bergamotene, 6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo(3.1.1)heptane, 6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane, trans-.beta.-Bergamotene, DTXSID00988677, DGZBGCMPRYFWFF-UHFFFAOYSA-N, Q66499302, Q66499305, Norpinane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, trans-, (1S,5S,6R)-6-Methyl-2-methylene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane, Bicyclo[3.1.1]heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, (1S,5S,6R)-, Bicyclo[3.1.1]heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, [1R-(1.alpha.,5.alpha.,6.beta.)]-, Bicyclo[3.1.1]heptane, 6-methyl-2-methylene-6-(4-methyl-3-pentenyl)-, [1S-(1.alpha.,5.alpha.,6.alpha.)]- |
|---|---|
| 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 | CC1CCC2CC1C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CCCCC)CCCC=C)C6C6))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGZBGCMPRYFWFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.573 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.603 |
| Synonyms | bergamotene, bergamotene@, β-bergamotene * |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Bergamotene |
| 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 | -4.7709133999999995 |
| Inchi | InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 |
| Smiles | CC(=CCCC1(C2CCC(=C)C1C2)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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