Namalide E
| Internal ID | c6bf3bcf-2d9a-48ba-83f7-2828004685eb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-methyl-2-[[2,5,8-trioxo-3-(2-phenylethyl)-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43N5O6/c1-5-18(4)23(27(37)38)33-28(39)31-20-13-9-10-16-29-24(34)21(15-14-19-11-7-6-8-12-19)30-26(36)22(17(2)3)32-25(20)35/h6-8,11-12,17-18,20-23H,5,9-10,13-16H2,1-4H3,(H,29,34)(H,30,36)(H,32,35)(H,37,38)(H2,31,33,39) |
| InChI Key | KSERJDNPRNPELX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H43N5O6 |
| Molecular Weight | 545.70 g/mol |
| Exact Mass | 545.32133411 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| DTXSID801046289 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9378 | 93.78% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8461 | 84.61% |
| P-glycoprotein inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein substrate | + | 0.7853 | 78.53% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.7011 | 70.11% |
| CYP2C9 inhibition | - | 0.8271 | 82.71% |
| CYP2C19 inhibition | - | 0.7535 | 75.35% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.9146 | 91.46% |
| CYP2C8 inhibition | + | 0.4706 | 47.06% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6902 | 69.02% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9573 | 95.73% |
| Skin irritation | - | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8129 | 81.29% |
| Acute Oral Toxicity (c) | III | 0.6342 | 63.42% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.6228 | 62.28% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | + | 0.5912 | 59.12% |
| Aromatase binding | + | 0.5356 | 53.56% |
| PPAR gamma | + | 0.6837 | 68.37% |
| Honey bee toxicity | - | 0.8952 | 89.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 | 99.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.51% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL268 | P43235 | Cathepsin K | 90.02% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.80% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.63% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.42% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.32% | 90.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.78% | 90.65% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.08% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.05% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.82% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.64% | 93.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.63% | 98.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.36% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.30% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.82% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.22% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.14% | 90.71% |
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 | 146683661 |
| LOTUS | LTS0160384 |
| wikiData | Q105145386 |