Gartryprostatin C
| Internal ID | 9fb32654-ffd0-4509-999a-1193432718b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3Z)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)(C=C)C1=C(N=CN1)C=C2C(=O)NCC(=O)N2 |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(N=CN1)/C=C\2/C(=O)NCC(=O)N2 |
| InChI | InChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5- |
| InChI Key | PQQGDOXQEXKEDW-UITAMQMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N4O2 |
| Molecular Weight | 260.29 g/mol |
| Exact Mass | 260.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 86.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.7538 | 75.38% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7139 | 71.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6471 | 64.71% |
| P-glycoprotein inhibitior | - | 0.9191 | 91.91% |
| P-glycoprotein substrate | - | 0.7334 | 73.34% |
| CYP3A4 substrate | + | 0.5164 | 51.64% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9108 | 91.08% |
| CYP3A4 inhibition | - | 0.6584 | 65.84% |
| CYP2C9 inhibition | - | 0.7561 | 75.61% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7476 | 74.76% |
| CYP2C8 inhibition | - | 0.7994 | 79.94% |
| CYP inhibitory promiscuity | - | 0.7752 | 77.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5852 | 58.52% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5540 | 55.40% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6072 | 60.72% |
| Acute Oral Toxicity (c) | III | 0.5998 | 59.98% |
| Estrogen receptor binding | - | 0.5528 | 55.28% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | + | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | + | 0.5811 | 58.11% |
| Aromatase binding | + | 0.5882 | 58.82% |
| PPAR gamma | + | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6968 | 69.68% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.36% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.72% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.57% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.31% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.65% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.97% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.69% | 92.97% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.59% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.18% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.08% | 96.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.36% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.27% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.21% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.16% | 94.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.56% | 96.39% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.97% | 80.96% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.82% | 85.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.71% | 83.57% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.50% | 91.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.56% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.94% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
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 | 142908295 |
| LOTUS | LTS0031608 |
| wikiData | Q105213346 |