Xenorhabdin 9
| Internal ID | 33a3e3fe-8f9c-4e3c-ab8c-2c89a0e447c0 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > N-arylamides |
| IUPAC Name | N-(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)dodecanamide |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)NC1=C2C(=CSS2)NC1=O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)NC1=C2C(=CSS2)NC1=O |
| InChI | InChI=1S/C17H26N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-14(20)19-15-16-13(12-22-23-16)18-17(15)21/h12H,2-11H2,1H3,(H,18,21)(H,19,20) |
| InChI Key | KGVXTHCWNSHYRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26N2O2S2 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.14357042 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6356 | 63.56% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4350 | 43.50% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5809 | 58.09% |
| P-glycoprotein inhibitior | - | 0.8226 | 82.26% |
| P-glycoprotein substrate | - | 0.6700 | 67.00% |
| CYP3A4 substrate | - | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.7471 | 74.71% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.5911 | 59.11% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.6913 | 69.13% |
| CYP2C8 inhibition | - | 0.8368 | 83.68% |
| CYP inhibitory promiscuity | - | 0.6184 | 61.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6259 | 62.59% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.7720 | 77.20% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6775 | 67.75% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7659 | 76.59% |
| Nephrotoxicity | - | 0.6975 | 69.75% |
| Acute Oral Toxicity (c) | III | 0.6252 | 62.52% |
| Estrogen receptor binding | - | 0.5346 | 53.46% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | - | 0.5410 | 54.10% |
| Aromatase binding | - | 0.7091 | 70.91% |
| PPAR gamma | + | 0.6535 | 65.35% |
| Honey bee toxicity | - | 0.9813 | 98.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8038 | 80.38% |
| Fish aquatic toxicity | + | 0.9663 | 96.63% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.53% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.85% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.77% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.59% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.61% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.56% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.50% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.85% | 98.59% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.93% | 93.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.06% | 82.69% |
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 | 56833883 |
| LOTUS | LTS0021055 |
| wikiData | Q77499821 |