Ac-DL-xiIle-DL-Orn(1)-DL-Phe-DL-Pro-DL-xiIle-DL-Val-(1)
| Internal ID | a8c84396-c117-431b-9245-826dd20f4453 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-acetamido-N-(3-benzyl-15-butan-2-yl-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl)-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)NC(=O)C(C(C)CC)NC(=O)C)C(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)NC(=O)C(C(C)CC)NC(=O)C)C(C)C |
| InChI | InChI=1S/C38H59N7O7/c1-8-23(5)31(40-25(7)46)36(50)41-27-17-13-19-39-35(49)30(22(3)4)43-37(51)32(24(6)9-2)44-34(48)29-18-14-20-45(29)38(52)28(42-33(27)47)21-26-15-11-10-12-16-26/h10-12,15-16,22-24,27-32H,8-9,13-14,17-21H2,1-7H3,(H,39,49)(H,40,46)(H,41,50)(H,42,47)(H,43,51)(H,44,48) |
| InChI Key | OEECJUNDTYDCSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H59N7O7 |
| Molecular Weight | 725.90 g/mol |
| Exact Mass | 725.44759725 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9134 | 91.34% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4070 | 40.70% |
| OATP2B1 inhibitior | + | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9157 | 91.57% |
| P-glycoprotein inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.6867 | 68.67% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8077 | 80.77% |
| CYP3A4 inhibition | - | 0.9243 | 92.43% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.7610 | 76.10% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.9375 | 93.75% |
| CYP2C8 inhibition | + | 0.5059 | 50.59% |
| CYP inhibitory promiscuity | - | 0.9478 | 94.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9247 | 92.47% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6566 | 65.66% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6850 | 68.50% |
| skin sensitisation | - | 0.8964 | 89.64% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.6648 | 66.48% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | + | 0.5615 | 56.15% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.6208 | 62.08% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.52% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.64% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.51% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.90% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.39% | 93.03% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 92.91% | 90.65% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.46% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.79% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.60% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.96% | 95.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.60% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.46% | 82.38% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.26% | 92.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.52% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.58% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.80% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.56% | 98.59% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.45% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.53% | 90.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.47% | 95.83% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.42% | 98.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75081503 |
| LOTUS | LTS0001789 |
| wikiData | Q104193289 |