[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;[(E)-(1-methyl-2-pyridinylidene)methyl]-oxoazanium;chloride
| Internal ID | 99a6d3e7-fd1d-4b58-9764-64004d98f55e |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;[(E)-(1-methyl-2-pyridinylidene)methyl]-oxoazanium;chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO3.C7H8N2O.ClH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-9-5-3-2-4-7(9)6-8-10;/h2-6,13-16,19H,7-11H2,1H3;2-6H,1H3;1H/b;7-6+;/t13-,14+,15?,16?;; |
| InChI Key | GGBABTLFSFVKQY-JZTQJOACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32ClN3O4 |
| Molecular Weight | 462.00 g/mol |
| Exact Mass | 461.2081342 g/mol |
| Topological Polar Surface Area (TPSA) | 84.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;[(E)-(1-methyl-2-pyridinylidene)methyl]-oxoazanium;chloride](https://plantaedb.com/storage/docs/compounds/2023/07/9a552520-24c7-11ee-8bd8-eb2a9f4d58cf.jpg "2D Structure of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;[(E)-(1-methyl-2-pyridinylidene)methyl]-oxoazanium;chloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7722 | 77.22% |
| Caco-2 | + | 0.9467 | 94.67% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7020 | 70.20% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein substrate | + | 0.5677 | 56.77% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.6419 | 64.19% |
| CYP2C9 inhibition | - | 0.7244 | 72.44% |
| CYP2C19 inhibition | - | 0.6598 | 65.98% |
| CYP2D6 inhibition | - | 0.8282 | 82.82% |
| CYP1A2 inhibition | - | 0.6889 | 68.89% |
| CYP2C8 inhibition | - | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | - | 0.7445 | 74.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9811 | 98.11% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4181 | 41.81% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9013 | 90.13% |
| Acute Oral Toxicity (c) | III | 0.6099 | 60.99% |
| Estrogen receptor binding | - | 0.5950 | 59.50% |
| Androgen receptor binding | - | 0.6394 | 63.94% |
| Thyroid receptor binding | - | 0.7355 | 73.55% |
| Glucocorticoid receptor binding | - | 0.8276 | 82.76% |
| Aromatase binding | - | 0.6723 | 67.23% |
| PPAR gamma | + | 0.5173 | 51.73% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 | 99.21% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 97.75% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.75% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 97.22% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.04% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.15% | 94.97% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.46% | 97.09% |
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