[(1S,3R,5R,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate
| Internal ID | 9308ade2-12ce-4960-b4b7-57eb88d5dc86 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1S,3R,5R,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20N2O4/c1-15-5-3-4-9(15)14(19)20-13-11-7-8(17)6-10(12(13)18)16(11)2/h3-5,8,10-13,17-18H,6-7H2,1-2H3/t8-,10+,11-,12-,13+/m1/s1 |
| InChI Key | LWRZOADKYLBJOI-GIVNFFOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20N2O4 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 74.90 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/70a25a70-8752-11ee-8862-3da4db3eed57.jpg "2D Structure of [(1S,3R,5R,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1-methylpyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8107 | 81.07% |
| Caco-2 | + | 0.7426 | 74.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5222 | 52.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein substrate | - | 0.7747 | 77.47% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | - | 0.7838 | 78.38% |
| CYP2D6 substrate | - | 0.6782 | 67.82% |
| CYP3A4 inhibition | - | 0.9882 | 98.82% |
| CYP2C9 inhibition | - | 0.9371 | 93.71% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.8680 | 86.80% |
| CYP1A2 inhibition | - | 0.8845 | 88.45% |
| CYP2C8 inhibition | - | 0.9193 | 91.93% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9607 | 96.07% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9792 | 97.92% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6863 | 68.63% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8891 | 88.91% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8224 | 82.24% |
| Acute Oral Toxicity (c) | III | 0.5563 | 55.63% |
| Estrogen receptor binding | - | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.5453 | 54.53% |
| Thyroid receptor binding | + | 0.5183 | 51.83% |
| Glucocorticoid receptor binding | - | 0.6299 | 62.99% |
| Aromatase binding | - | 0.7390 | 73.90% |
| PPAR gamma | - | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.8596 | 85.96% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | - | 0.6953 | 69.53% |
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 | 97.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.75% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162920426 |
| LOTUS | LTS0229391 |
| wikiData | Q105158544 |