Ac-Aib-Aib-DL-Val-Aib-DL-xiIle-Aib-Aib-DL-Ser-Aib-Unk
| Internal ID | 4acdc062-7bba-4261-a480-1d8878e919d6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-methylpropanoyl]pyrrolidin-2-yl]methyl acetate |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)N1CCCC1COC(=O)C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CO)C(=O)NC(C)(C)C(=O)N1CCCC1COC(=O)C)NC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C47H82N10O13/c1-19-26(4)32(50-37(65)42(7,8)53-34(62)31(25(2)3)49-38(66)44(11,12)55-39(67)45(13,14)51-27(5)59)35(63)54-46(15,16)40(68)56-43(9,10)36(64)48-30(23-58)33(61)52-47(17,18)41(69)57-22-20-21-29(57)24-70-28(6)60/h25-26,29-32,58H,19-24H2,1-18H3,(H,48,64)(H,49,66)(H,50,65)(H,51,59)(H,52,61)(H,53,62)(H,54,63)(H,55,67)(H,56,68) |
| InChI Key | JXSPVYCGDZZXPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H82N10O13 |
| Molecular Weight | 995.20 g/mol |
| Exact Mass | 994.60628271 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6563 | 65.63% |
| Caco-2 | - | 0.8542 | 85.42% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8716 | 87.16% |
| P-glycoprotein inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein substrate | + | 0.6442 | 64.42% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.7892 | 78.92% |
| CYP2D6 inhibition | - | 0.8598 | 85.98% |
| CYP1A2 inhibition | - | 0.8655 | 86.55% |
| CYP2C8 inhibition | - | 0.6392 | 63.92% |
| CYP inhibitory promiscuity | - | 0.8649 | 86.49% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6409 | 64.09% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7156 | 71.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5025 | 50.25% |
| skin sensitisation | - | 0.8638 | 86.38% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6272 | 62.72% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | + | 0.7108 | 71.08% |
| Androgen receptor binding | + | 0.6478 | 64.78% |
| Thyroid receptor binding | + | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | + | 0.7017 | 70.17% |
| PPAR gamma | + | 0.7301 | 73.01% |
| Honey bee toxicity | - | 0.8600 | 86.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8977 | 89.77% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.38% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 96.51% | 97.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.77% | 98.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 94.66% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.13% | 96.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.78% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.69% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.77% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.25% | 93.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.23% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL3691 | Q13822 | Autotaxin | 89.36% | 96.39% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.92% | 96.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.54% | 96.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.04% | 94.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.01% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 86.95% | 93.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.60% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.57% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.41% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.02% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.95% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.09% | 86.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.61% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.42% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.91% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.24% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.95% | 89.50% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 81.80% | 98.57% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.58% | 98.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.52% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.27% | 97.47% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.21% | 95.52% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.11% | 97.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.39% | 90.24% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.04% | 96.85% |
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 | 78128454 |
| LOTUS | LTS0275886 |
| wikiData | Q104169975 |