[(1R,2R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 14589220
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3C4CCCC23C(C1)CC4 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C[C@@H]C[C@H]C[C@H][C@@H][C@@]C8)[C@@H]6CCCN6CCC%10))))))))))OC=O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H29NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZELUKCBWALJTL-PCCLBNHKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -4.952 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.65 |
| Synonyms | acetyldihydrolycopodine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C |
| Compound Name | [(1R,2R,10S,11R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 291.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6946466 |
| Inchi | InChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3/t12-,14+,15-,16-,17-,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C[C@H]([C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4)OC(=O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279