Trans-Dihydroanatoxin-A
| Internal ID | 1ed9beb0-d01f-434b-85d9-142dcacfeab4 |
| Taxonomy | Organoheterocyclic compounds > Azepanes |
| IUPAC Name | 1-[(1R,2R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h8-11H,2-6H2,1H3/t8-,9+,10-/m1/s1 |
| InChI Key | MBXOLPUMNTXLOV-KXUCPTDWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H17NO |
| Molecular Weight | 167.25 g/mol |
| Exact Mass | 167.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 1-[(1R,2R,6R)-9-azabicyclo[4.2.1]nonan-2-yl]ethanone |
| 1-((1R,2R,6R)-9-azabicyclo(4.2.1)nonan-2-yl)ethanone |
| RefChem:190640 |
| CHEBI:220984 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6222 | 62.22% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.8315 | 83.15% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.9313 | 93.13% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.8668 | 86.68% |
| CYP3A4 substrate | - | 0.5934 | 59.34% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | + | 0.3802 | 38.02% |
| CYP3A4 inhibition | - | 0.9744 | 97.44% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.8300 | 83.00% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.6858 | 68.58% |
| CYP2C8 inhibition | - | 0.9654 | 96.54% |
| CYP inhibitory promiscuity | - | 0.8862 | 88.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6775 | 67.75% |
| Eye corrosion | - | 0.8052 | 80.52% |
| Eye irritation | + | 0.8113 | 81.13% |
| Skin irritation | - | 0.6099 | 60.99% |
| Skin corrosion | - | 0.7179 | 71.79% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5774 | 57.74% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4833 | 48.33% |
| Acute Oral Toxicity (c) | III | 0.6645 | 66.45% |
| Estrogen receptor binding | - | 0.8363 | 83.63% |
| Androgen receptor binding | - | 0.7637 | 76.37% |
| Thyroid receptor binding | - | 0.8724 | 87.24% |
| Glucocorticoid receptor binding | - | 0.8024 | 80.24% |
| Aromatase binding | - | 0.7925 | 79.25% |
| PPAR gamma | - | 0.8421 | 84.21% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6789 | 67.89% |
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 | 94.53% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.72% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.01% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.67% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.15% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.33% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 93498894 |
| LOTUS | LTS0267935 |
| wikiData | Q105161027 |