trans-beta-Bergamotene
PubChem CID: 12300069
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| Compound Synonyms | (E)-Bergamotene, exo-beta-bergamotene, HUX3KW3H6H, (+)-exo-beta-bergamotene, (-)-beta-trans-Bergamotene, 15438-94-5, beta-Bergamotene, trans-, UNII-HUX3KW3H6H, beta-trans-bergamotene, (1S,5S,6R)-6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo(3.1.1)heptane, Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-penten-1-yl)-, (1S,5S,6R)-, trans-beta-bergamotene, (1S,5S,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane, .beta.-trans-Bergamotene, (-)-.beta.-trans-Bergamotene, (E)-beta-bergamotene, EXO-.BETA.-BERGAMOTENE, CHEBI:193166, DGZBGCMPRYFWFF-SOUVJXGZSA-N, DTXSID701336982, .BETA.-BERGAMOTENE, TRANS-, C22617 |
|---|---|
| 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=CCC[C@]C)[C@H]CCC=C)[C@@H]6C6))))))))))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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5S,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane |
| 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 |
| Inchi Key | DGZBGCMPRYFWFF-SOUVJXGZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | β-trans bergamotene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | trans-beta-Bergamotene |
| 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 |
| 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/t13-,14-,15+/m0/s1 |
| Smiles | CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417747