Bulnesene
PubChem CID: 16679399
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bulnesene, AAPYGFMEZRXPJI-GUTXKFCHSA-N |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Cadinane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CCC=C[C@@H]C7)[C@@H]C)CC5)))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26 |
| Scaffold Graph Node Bond Level | C1=C2CCCC2CCCC1 |
| Inchi Key | AAPYGFMEZRXPJI-GUTXKFCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | -bulnesene, bulnesene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C |
| Compound Name | Bulnesene |
| Exact Mass | 206.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 206.37 |
| 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/C15H26/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10,12-13,15H,5-9H2,1-4H3/t12-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(C)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 Chromolaena Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643525 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060404 - 3. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699704 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698489 - 5. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Reference:ISBN:9788183602525