[(11R)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID: 5317325
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3C4CCCC23C(C1)CC4 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | CC=O)O[C@@H]CCCO)CCCC8CCCN6CCCC%14%10)))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(11R)-14-hydroxy-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 | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H29NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCCC24C3CCCN4C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQWOXVBLNUYKHM-SPYVFJBBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -1.777 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.853 |
| Synonyms | (-)-fawcettiine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO |
| Compound Name | [(11R)-14-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.215 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.4 |
| 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 | -3.0567908000000004 |
| Inchi | InChI=1S/C18H29NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-17,21H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17?,18?/m1/s1 |
| Smiles | CC1CC23C4CCCN2CCCC3C(C1O)C[C@H]4OC(=O)C |
| Nring | 3.0 |
| 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 Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all