8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-
| Internal ID | ab3b05cf-18e6-4252-bc6f-f4722352f1bf |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate |
| SMILES (Canonical) | CN1C2CCC1C(C(C2)O)C(=O)OC |
| SMILES (Isomeric) | CN1C2CCC1[C@H]([C@H](C2)O)C(=O)OC |
| InChI | InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1 |
| InChI Key | QIQNNBXHAYSQRY-ABIFROTESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C10H17NO3 |
| Molecular Weight | 199.25 g/mol |
| Exact Mass | 199.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 0.60 |
| Ecgonine-methyl-ester (EME) |
| SCHEMBL329029 |
| CHEMBL612016 |
| QIQNNBXHAYSQRY-ABIFROTESA-N |
| 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)- |
| ecgonine methyl ester (incomplete stereo) |
| Q55167836 |
![2D Structure of 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-](https://plantaedb.com/storage/docs/compounds/2023/11/8-azabicyclo321octane-2-carboxylic-acid-3-hydroxy-8-methyl-methyl-ester-1r2r3s5s-.jpg "2D Structure of 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-")
| 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 | 97.43% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.82% | 95.88% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.68% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.36% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.26% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.73% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.65% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.28% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.26% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.06% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 94.33% |
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.
| Erythroxylum coca |
| Erythroxylum novogranatense |
| PubChem | 443844 |
| LOTUS | LTS0124863 |
| wikiData | Q55167836 |