Longiborneol acetate
PubChem CID: 91752502
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| Compound Synonyms | Longiborneol acetate, NVBYJWWRRWURRN-FHOXXKOASA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C3CCC2C(C1)C3 |
| Np Classifier Class | Longibornane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]CC[C@]5C)CC5)))C)CCCC7C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C3CCC2C(C1)C3 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(7R,8S,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H28O2 |
| Scaffold Graph Node Bond Level | C1CCC2C3CCC2C(C1)C3 |
| Inchi Key | NVBYJWWRRWURRN-FHOXXKOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | longiborneol acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Longiborneol acetate |
| Exact Mass | 264.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O2/c1-11(18)19-14-13-12-7-10-17(14,5)16(12,4)9-6-8-15(13,2)3/h12-14H,6-10H2,1-5H3/t12?,13-,14-,16?,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2C3CC[C@]1(C3(CCCC2(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 Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700335 - 2. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643437