Cutinostatin B
| Internal ID | 7624b991-cf33-4b30-abbc-f47ea971343a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-[5-amino-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopentan-2-yl]-2,3-dihydroxybenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N4O6/c18-8-2-5-11(16(25)20-12-6-3-9-21(27)17(12)26)19-15(24)10-4-1-7-13(22)14(10)23/h1,4,7,11-12,22-23,27H,2-3,5-6,8-9,18H2,(H,19,24)(H,20,25) |
| InChI Key | WRZPMVMHSJTCJE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24N4O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.16958450 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5399 | 53.99% |
| Caco-2 | - | 0.9297 | 92.97% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.5282 | 52.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7075 | 70.75% |
| P-glycoprotein inhibitior | - | 0.8402 | 84.02% |
| P-glycoprotein substrate | + | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.5977 | 59.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7957 | 79.57% |
| CYP3A4 inhibition | - | 0.6604 | 66.04% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.8052 | 80.52% |
| CYP2D6 inhibition | - | 0.8715 | 87.15% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | - | 0.8497 | 84.97% |
| CYP inhibitory promiscuity | - | 0.9344 | 93.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5914 | 59.14% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7332 | 73.32% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.6137 | 61.37% |
| Estrogen receptor binding | + | 0.6971 | 69.71% |
| Androgen receptor binding | + | 0.6464 | 64.64% |
| Thyroid receptor binding | - | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.6218 | 62.18% |
| Aromatase binding | + | 0.5373 | 53.73% |
| PPAR gamma | + | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8377 | 83.77% |
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 | 98.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.60% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.55% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.67% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 91.39% | 82.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.99% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.44% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.95% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.27% | 96.38% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.11% | 80.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.84% | 99.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.48% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.75% | 92.88% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.53% | 98.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.34% | 94.33% |
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 | 139587098 |
| LOTUS | LTS0015319 |
| wikiData | Q77521410 |