DL-N(Me2)xiIle-DL-OVal-DL-Tyr-DL-Ser-Sta(3xi,4xi)-DL-Val-Gly-DL-N(Me)Phe-DL-Pro-OMe
| Internal ID | fbf2c05e-9e52-4efc-9390-ba0849b4102a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl 1-[2-[[2-[[2-[[4-[[2-[[2-[[2-[2-(dimethylamino)-3-methylpentanoyl]oxy-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68) |
| InChI Key | NDLHEZRABDBDPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H86N8O14 |
| Molecular Weight | 1095.30 g/mol |
| Exact Mass | 1094.62634945 g/mol |
| Topological Polar Surface Area (TPSA) | 303.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7380 | 73.80% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5411 | 54.11% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 0.9017 | 90.17% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9683 | 96.83% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.8504 | 85.04% |
| CYP3A4 substrate | + | 0.7480 | 74.80% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.7130 | 71.30% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.8494 | 84.94% |
| CYP1A2 inhibition | - | 0.9624 | 96.24% |
| CYP2C8 inhibition | + | 0.7597 | 75.97% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6397 | 63.97% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6733 | 67.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5512 | 55.12% |
| skin sensitisation | - | 0.8986 | 89.86% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6579 | 65.79% |
| Acute Oral Toxicity (c) | III | 0.6720 | 67.20% |
| Estrogen receptor binding | + | 0.7811 | 78.11% |
| Androgen receptor binding | + | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.8113 | 81.13% |
| Honey bee toxicity | - | 0.6586 | 65.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9056 | 90.56% |
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 | 99.99% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.75% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.11% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.97% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.14% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.28% | 98.33% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 95.15% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.69% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.58% | 98.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 94.45% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.99% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.99% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.59% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.33% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.96% | 93.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.95% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 91.18% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.83% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.78% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.96% | 93.67% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.27% | 92.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.74% | 93.56% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 86.68% | 92.22% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.20% | 95.83% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.18% | 90.08% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.06% | 96.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.47% | 92.12% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.20% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.77% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.31% | 93.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.78% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.77% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.75% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.01% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76530823 |
| LOTUS | LTS0214530 |
| wikiData | Q104172352 |