iso-Longifolol acetate
PubChem CID: 91746504
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| Compound Synonyms | iso-Longifolol acetate, FWCPQBUXTSVEIC-FIERDDRBSA-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 | Longifolane sesquiterpenoids |
| Deep Smiles | CC=O)OCC[C@H]CCC[C@]6C)CCCCC%107)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C3CCC2C(C1)C3 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl 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 | FWCPQBUXTSVEIC-FIERDDRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | iso-longifolol acetate, isolongifolol acetate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | iso-Longifolol 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)19-10-14-12-6-7-13-15(12)16(2,3)8-5-9-17(13,14)4/h12-15H,5-10H2,1-4H3/t12-,13?,14?,15?,17+/m1/s1 |
| Smiles | CC(=O)OCC1[C@H]2CCC3C2C(CCC[C@@]31C)(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 Salvia Palaestina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1448 - 2. Outgoing r'ship
FOUND_INto/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594 - 3. Outgoing r'ship
FOUND_INto/from Stachys Lavandulifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1594