Anatoxin A
| Internal ID | dfe566df-816c-446d-b906-5e3d89bd567e |
| Taxonomy | Alkaloids and derivatives > Anatoxins |
| IUPAC Name | 1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1 |
| InChI Key | SGNXVBOIDPPRJJ-PSASIEDQSA-N |
| Popularity | 88 references in papers |
| Molecular Formula | C10H15NO |
| Molecular Weight | 165.23 g/mol |
| Exact Mass | 165.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Anatoxin A |
| 64285-06-9 |
| Anatoxin I |
| Antx-A |
| (+)-Anatoxin-A |
| (+)-Anatoxin alpha |
| Ethanone, 1-(9-azabicyclo(4.2.1)non-2-en-2-yl)-, (1R)- |
| 80023A73NK |
| Ethanone, 1-(1R,6R)-9-azabicyclo(4.2.1)non-2-en-2-yl- |
| DTXSID50867064 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7979 | 79.79% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6294 | 62.94% |
| OATP2B1 inhibitior | - | 0.8368 | 83.68% |
| OATP1B1 inhibitior | + | 0.9547 | 95.47% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9126 | 91.26% |
| P-glycoprotein inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein substrate | - | 0.8825 | 88.25% |
| CYP3A4 substrate | - | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.9604 | 96.04% |
| CYP2C9 inhibition | - | 0.7968 | 79.68% |
| CYP2C19 inhibition | - | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9659 | 96.59% |
| CYP inhibitory promiscuity | - | 0.6117 | 61.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6085 | 60.85% |
| Eye corrosion | - | 0.8972 | 89.72% |
| Eye irritation | + | 0.7757 | 77.57% |
| Skin irritation | - | 0.6686 | 66.86% |
| Skin corrosion | - | 0.8427 | 84.27% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5250 | 52.50% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7710 | 77.10% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5254 | 52.54% |
| Acute Oral Toxicity (c) | III | 0.6778 | 67.78% |
| Estrogen receptor binding | - | 0.9250 | 92.50% |
| Androgen receptor binding | - | 0.7714 | 77.14% |
| Thyroid receptor binding | - | 0.8270 | 82.70% |
| Glucocorticoid receptor binding | - | 0.8654 | 86.54% |
| Aromatase binding | - | 0.8320 | 83.20% |
| PPAR gamma | - | 0.8796 | 87.96% |
| Honey bee toxicity | - | 0.9466 | 94.66% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5410 | 54.10% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit |
91 nM |
Ki |
via Super-PRED
|
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 |
0.34 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.50% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.30% | 90.00% |
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 | 3034748 |
| LOTUS | LTS0182058 |
| wikiData | Q104246548 |