[(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate
| Internal ID | 13d7835b-103d-42be-a9f4-13caf50a4593 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N2O3/c1-15-5-3-4-11(15)14(18)19-13-7-9-6-10(17)8-12(13)16(9)2/h3-5,9-10,12-13,17H,6-8H2,1-2H3/t9-,10-,12+,13-/m1/s1 |
| InChI Key | FRADBSHEGAOIJP-VCDKRKBESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20N2O3 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 54.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1r3r5s6r-3-hydroxy-8-methyl-8-azabicyclo321octan-6-yl-1-methylpyrrole-2-carboxylate.jpg "2D Structure of [(1R,3R,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9299 | 92.99% |
| Caco-2 | + | 0.8757 | 87.57% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5653 | 56.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9589 | 95.89% |
| P-glycoprotein substrate | - | 0.6648 | 66.48% |
| CYP3A4 substrate | + | 0.5615 | 56.15% |
| CYP2C9 substrate | - | 0.7795 | 77.95% |
| CYP2D6 substrate | - | 0.6868 | 68.68% |
| CYP3A4 inhibition | - | 0.9781 | 97.81% |
| CYP2C9 inhibition | - | 0.9330 | 93.30% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.8018 | 80.18% |
| CYP1A2 inhibition | - | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.9201 | 92.01% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9853 | 98.53% |
| Skin irritation | - | 0.8055 | 80.55% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5720 | 57.20% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7143 | 71.43% |
| Acute Oral Toxicity (c) | III | 0.5547 | 55.47% |
| Estrogen receptor binding | - | 0.5952 | 59.52% |
| Androgen receptor binding | - | 0.6458 | 64.58% |
| Thyroid receptor binding | + | 0.5189 | 51.89% |
| Glucocorticoid receptor binding | - | 0.6912 | 69.12% |
| Aromatase binding | - | 0.7393 | 73.93% |
| PPAR gamma | - | 0.7556 | 75.56% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.36% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.48% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.88% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11521810 |
| LOTUS | LTS0187029 |
| wikiData | Q105000037 |