[(1R,2R,10S,11R,13S,14R,15S)-14-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 46197932
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3C4CCCC23C(C1)CC4 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | CC=O)O[C@@H][C@@H]C)C[C@@][C@H][C@@H]6C[C@H][C@H]6CCCN%10CCC%12))))))))OC=O)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,10S,11R,13S,14R,15S)-14-acetyloxy-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 | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H31NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTMAAKPCEFYPNL-SNVZJSGSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.408 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.163 |
| Synonyms | acetylfawcettiine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C |
| Compound Name | [(1R,2R,10S,11R,13S,14R,15S)-14-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 349.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.544520200000001 |
| Inchi | InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15-,16+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@@H]4[C@@H]1OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| 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 Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients