[(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-methoxyphenyl)acetate
| Internal ID | 34639f04-c569-4b74-bb66-910edcc5684f |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-methoxyphenyl)acetate |
| SMILES (Canonical) | CN1C2CC(CC1C(C2)O)OC(=O)CC3=CC=C(C=C3)OC |
| SMILES (Isomeric) | CN1[C@@H]2C[C@H](C[C@H]1[C@@H](C2)O)OC(=O)CC3=CC=C(C=C3)OC |
| InChI | InChI=1S/C17H23NO4/c1-18-12-8-14(10-15(18)16(19)9-12)22-17(20)7-11-3-5-13(21-2)6-4-11/h3-6,12,14-16,19H,7-10H2,1-2H3/t12-,14-,15+,16-/m1/s1 |
| InChI Key | BFWDDIDAJZHOEO-DMRZNYOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23NO4 |
| Molecular Weight | 305.40 g/mol |
| Exact Mass | 305.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-methoxyphenyl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r5s6r-6-hydroxy-8-methyl-8-azabicyclo321octan-3-yl-2-4-methoxyphenylacetate.jpg "2D Structure of [(1S,3R,5S,6R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-methoxyphenyl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.11% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.88% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.74% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.08% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.27% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.78% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.83% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.60% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.49% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.42% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.34% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.82% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.08% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Physochlaina alaica |
| PubChem | 129664368 |
| LOTUS | LTS0141723 |
| wikiData | Q104934949 |