Beta-Barbatene
PubChem CID: 14109421
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| Compound Synonyms | beta-Barbatene, (+)-beta-barbatene, b-Barbatene, (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo(5.3.1.02,6)undecane, (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane, CHEBI:193086, 39863-73-5 |
|---|---|
| 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 | CC1CCC2CC1C1CCCC21 |
| Np Classifier Class | Gymnomitrane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@]C[C@H]6[C@]C)CCC[C@]85C))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCC2CC1C1CCCC21 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,6S,7R)-1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.02,6]undecane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC1C1CCCC21 |
| Inchi Key | RTONMYLSQISFQA-APIJFGDWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | β-barbatene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Beta-Barbatene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12-,13-,14+,15-/m1/s1 |
| Smiles | C[C@@]12CCC(=C)[C@@H](C1)[C@]3([C@@]2(CCC3)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 Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1584