4R-Hydroxyhomoanatoxin-A
| Internal ID | 7f60cb5c-3a0a-4437-86b6-8582e76385d0 |
| Taxonomy | Alkaloids and derivatives > Anatoxins |
| IUPAC Name | 1-[(1R,4R,6S)-4-hydroxy-9-azabicyclo[4.2.1]non-2-en-2-yl]propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17NO2/c1-2-11(14)9-6-8(13)5-7-3-4-10(9)12-7/h6-8,10,12-13H,2-5H2,1H3/t7-,8+,10+/m0/s1 |
| InChI Key | GUFZEUUNFPNBSR-QXFUBDJGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C11H17NO2 |
| Molecular Weight | 195.26 g/mol |
| Exact Mass | 195.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID501335071 |
| 1-[(1R,4R,6S)-4-Hydroxy-9-azabicyclo[4.2.1]non-2-en-2-yl]propan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7462 | 74.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4500 | 45.00% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.6842 | 68.42% |
| CYP3A4 substrate | - | 0.5195 | 51.95% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.9000 | 90.00% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.7760 | 77.60% |
| CYP2D6 inhibition | - | 0.8456 | 84.56% |
| CYP1A2 inhibition | - | 0.7326 | 73.26% |
| CYP2C8 inhibition | - | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.5741 | 57.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5633 | 56.33% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.7086 | 70.86% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.7979 | 79.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8121 | 81.21% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | - | 0.7269 | 72.69% |
| Androgen receptor binding | - | 0.7853 | 78.53% |
| Thyroid receptor binding | - | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | - | 0.7357 | 73.57% |
| Aromatase binding | - | 0.8303 | 83.03% |
| PPAR gamma | - | 0.8837 | 88.37% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7657 | 76.57% |
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 | 97.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.39% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.90% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.94% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.21% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.39% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.86% | 100.00% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 81.52% | 94.55% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684707 |
| LOTUS | LTS0044039 |
| wikiData | Q105020106 |