Apoatropine, hydrobromide
| Internal ID | 58a5325a-c949-4ad3-b337-5995f8b75944 |
| Taxonomy | Alkaloids and derivatives > Tropane alkaloids |
| IUPAC Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrobromide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21NO2.BrH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H |
| InChI Key | RGBJCVJKJXNXCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22BrNO2 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 351.08339 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Apoatropine, hydrobromide |
| DTXSID70635222 |
| NSC41796 |
| NSC-41796 |
| 1.alpha.H, atropate (ester), hydrobromide |
| 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate--hydrogen bromide (1/1) |
| Benzeneacetic acid, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, hydrobromide, endo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8594 | 85.94% |
| Blood Brain Barrier | + | 0.8608 | 86.08% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4211 | 42.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | - | 0.9067 | 90.67% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | + | 0.4220 | 42.20% |
| CYP3A4 inhibition | - | 0.6953 | 69.53% |
| CYP2C9 inhibition | - | 0.8415 | 84.15% |
| CYP2C19 inhibition | - | 0.7175 | 71.75% |
| CYP2D6 inhibition | + | 0.5368 | 53.68% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | - | 0.8796 | 87.96% |
| CYP inhibitory promiscuity | - | 0.7506 | 75.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9340 | 93.40% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.8767 | 87.67% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4045 | 40.45% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8276 | 82.76% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.6061 | 60.61% |
| Estrogen receptor binding | - | 0.8242 | 82.42% |
| Androgen receptor binding | - | 0.7072 | 70.72% |
| Thyroid receptor binding | - | 0.7145 | 71.45% |
| Glucocorticoid receptor binding | - | 0.8789 | 87.89% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9516 | 95.16% |
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 | 94.67% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.00% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.56% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.30% | 98.95% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 91.03% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.48% | 86.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.82% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.22% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.05% | 91.49% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.96% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.50% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.63% | 91.43% |
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