Namalide C
| Internal ID | 18423e26-4050-4a8f-b444-32819381bc10 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S,3R)-2-[[(3S,6S,9R)-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(NC1=O)C(C)C)CCC2=CC=C(C=C2)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCC2=CC=C(C=C2)O |
| InChI | InChI=1S/C28H43N5O7/c1-5-17(4)23(27(38)39)33-28(40)31-20-8-6-7-15-29-24(35)21(14-11-18-9-12-19(34)13-10-18)30-26(37)22(16(2)3)32-25(20)36/h9-10,12-13,16-17,20-23,34H,5-8,11,14-15H2,1-4H3,(H,29,35)(H,30,37)(H,32,36)(H,38,39)(H2,31,33,40)/t17-,20-,21+,22+,23+/m1/s1 |
| InChI Key | VYCMKIJKBUVUBL-KJWUJUMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H43N5O7 |
| Molecular Weight | 561.70 g/mol |
| Exact Mass | 561.31624873 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| CHEMBL4159803 |
| CHEBI:189347 |
| BDBM50277995 |
| (2S,3R)-2-[[(3S,6S,9R)-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7531 | 75.31% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7772 | 77.72% |
| P-glycoprotein inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein substrate | + | 0.8213 | 82.13% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | + | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.6195 | 61.95% |
| CYP2C9 inhibition | - | 0.8098 | 80.98% |
| CYP2C19 inhibition | - | 0.6854 | 68.54% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8844 | 88.44% |
| CYP2C8 inhibition | + | 0.6168 | 61.68% |
| CYP inhibitory promiscuity | - | 0.8852 | 88.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6847 | 68.47% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.7864 | 78.64% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8131 | 81.31% |
| Acute Oral Toxicity (c) | III | 0.6416 | 64.16% |
| Estrogen receptor binding | + | 0.7286 | 72.86% |
| Androgen receptor binding | + | 0.7190 | 71.90% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.5936 | 59.36% |
| Aromatase binding | + | 0.5863 | 58.63% |
| PPAR gamma | + | 0.6192 | 61.92% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9140 | 91.40% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.37% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 95.95% | 96.85% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.38% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.86% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.67% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.17% | 90.08% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.65% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.75% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.36% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.88% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.48% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.02% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.58% | 97.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.30% | 94.62% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 82.74% | 90.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.62% | 99.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.48% | 99.18% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.05% | 96.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.80% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.54% | 98.75% |
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 | 139589786 |
| LOTUS | LTS0182604 |
| wikiData | Q105298887 |