Namalide D
| Internal ID | d67bc48d-ef0f-4d79-a86e-00ecc772d57c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[6-butan-2-yl-2,5,8-trioxo-3-(2-phenylethyl)-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCC2=CC=CC=C2 |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(C(C)CC)C(=O)O)CCC2=CC=CC=C2 |
| InChI | InChI=1S/C29H45N5O6/c1-5-18(3)23-27(37)31-22(16-15-20-12-8-7-9-13-20)25(35)30-17-11-10-14-21(26(36)33-23)32-29(40)34-24(28(38)39)19(4)6-2/h7-9,12-13,18-19,21-24H,5-6,10-11,14-17H2,1-4H3,(H,30,35)(H,31,37)(H,33,36)(H,38,39)(H2,32,34,40) |
| InChI Key | YLSOIPHOXMRWGW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H45N5O6 |
| Molecular Weight | 559.70 g/mol |
| Exact Mass | 559.33698417 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| DTXSID601333892 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9043 | 90.43% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8584 | 85.84% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8611 | 86.11% |
| P-glycoprotein inhibitior | + | 0.7044 | 70.44% |
| P-glycoprotein substrate | + | 0.7808 | 78.08% |
| CYP3A4 substrate | + | 0.6320 | 63.20% |
| CYP2C9 substrate | + | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.7414 | 74.14% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.7796 | 77.96% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.9177 | 91.77% |
| CYP2C8 inhibition | + | 0.4604 | 46.04% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6931 | 69.31% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5350 | 53.50% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5708 | 57.08% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6587 | 65.87% |
| Acute Oral Toxicity (c) | III | 0.6291 | 62.91% |
| Estrogen receptor binding | + | 0.7037 | 70.37% |
| Androgen receptor binding | + | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.6047 | 60.47% |
| Aromatase binding | + | 0.5368 | 53.68% |
| PPAR gamma | + | 0.6649 | 66.49% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8903 | 89.03% |
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 | 97.17% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.00% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.44% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.39% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.96% | 93.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.38% | 90.65% |
| CHEMBL268 | P43235 | Cathepsin K | 87.80% | 96.85% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.22% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.19% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.34% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.00% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.70% | 97.64% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.69% | 92.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.04% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.41% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.19% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.15% | 90.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.12% | 88.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.76% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.00% | 93.00% |
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 | 146683660 |
| LOTUS | LTS0106989 |
| wikiData | Q105350284 |