[(1S,3R,5R,6S,7R)-6-acetyloxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate
| Internal ID | 9bc7a56c-c872-4c71-937e-f906b7b8b501 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1S,3R,5R,6S,7R)-6-acetyloxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C2CC(CC(C1OC(=O)C3=CC=CN3C)N2C)OC(=O)C4=CC=CN4C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2C[C@H](C[C@@H]([C@H]1OC(=O)C3=CC=CN3C)N2C)OC(=O)C4=CC=CN4C |
| InChI | InChI=1S/C22H27N3O6/c1-13(26)29-19-17-11-14(30-21(27)15-7-5-9-23(15)2)12-18(25(17)4)20(19)31-22(28)16-8-6-10-24(16)3/h5-10,14,17-20H,11-12H2,1-4H3/t14-,17-,18+,19+,20-/m1/s1 |
| InChI Key | YSCZZGHQMKFFFY-JIKAWYKTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27N3O6 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6S,7R)-6-acetyloxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/778160b0-8568-11ee-b6be-7f609c085192.jpg "2D Structure of [(1S,3R,5R,6S,7R)-6-acetyloxy-8-methyl-7-(1-methylpyrrole-2-carbonyl)oxy-8-azabicyclo[3.2.1]octan-3-yl] 1-methylpyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8785 | 87.85% |
| Caco-2 | + | 0.5817 | 58.17% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5686 | 56.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5142 | 51.42% |
| P-glycoprotein inhibitior | + | 0.7406 | 74.06% |
| P-glycoprotein substrate | - | 0.7499 | 74.99% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 0.6201 | 62.01% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.9635 | 96.35% |
| CYP2C9 inhibition | - | 0.8826 | 88.26% |
| CYP2C19 inhibition | - | 0.8680 | 86.80% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.9277 | 92.77% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9507 | 95.07% |
| Carcinogenicity (trinary) | Non-required | 0.6003 | 60.03% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | - | 0.8187 | 81.87% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6906 | 69.06% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9088 | 90.88% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6568 | 65.68% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.5676 | 56.76% |
| Androgen receptor binding | + | 0.5445 | 54.45% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | - | 0.4746 | 47.46% |
| Aromatase binding | - | 0.5140 | 51.40% |
| PPAR gamma | + | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.6478 | 64.78% |
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 | 98.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.54% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.42% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.72% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 81.91% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.83% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.78% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.74% | 91.11% |
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.
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| There are no matching plants. |
| PubChem | 162982118 |
| LOTUS | LTS0212356 |
| wikiData | Q105359528 |