Ac-DL-Phe-DL-Iva-Aib-DL-Ala-DL-Iva-Gly-DL-Ala(indol-2-yl)-DL-Iva-Unk
| Internal ID | 49ccffc1-d4b8-46d7-b37c-80756d24a5dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylbutanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-N-[2-[[1-[[1-[[1-[3-(4-aminobutylamino)propylamino]-3-phenylpropan-2-yl]amino]-2-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-methylbutanamide |
| SMILES (Canonical) | CCC(C)(C(=O)NCC(=O)NC(CC1=CC2=CC=CC=C2N1)C(=O)NC(C)(CC)C(=O)NC(CC3=CC=CC=C3)CNCCCNCCCCN)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| SMILES (Isomeric) | CCC(C)(C(=O)NCC(=O)NC(CC1=CC2=CC=CC=C2N1)C(=O)NC(C)(CC)C(=O)NC(CC3=CC=CC=C3)CNCCCNCCCCN)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(CC4=CC=CC=C4)NC(=O)C |
| InChI | InChI=1S/C62H93N13O9/c1-11-60(8,72-52(78)41(4)67-55(81)59(6,7)75-58(84)62(10,13-3)74-53(79)49(68-42(5)76)36-44-27-18-15-19-28-44)56(82)66-40-51(77)71-50(38-46-37-45-29-20-21-30-48(45)69-46)54(80)73-61(9,12-2)57(83)70-47(35-43-25-16-14-17-26-43)39-65-34-24-33-64-32-23-22-31-63/h14-21,25-30,37,41,47,49-50,64-65,69H,11-13,22-24,31-36,38-40,63H2,1-10H3,(H,66,82)(H,67,81)(H,68,76)(H,70,83)(H,71,77)(H,72,78)(H,73,80)(H,74,79)(H,75,84) |
| InChI Key | UGMHCWOMXQERGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H93N13O9 |
| Molecular Weight | 1164.50 g/mol |
| Exact Mass | 1163.72192160 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9859 | 98.59% |
| P-glycoprotein inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein substrate | + | 0.8801 | 88.01% |
| CYP3A4 substrate | + | 0.7058 | 70.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7018 | 70.18% |
| CYP3A4 inhibition | + | 0.5059 | 50.59% |
| CYP2C9 inhibition | - | 0.6971 | 69.71% |
| CYP2C19 inhibition | - | 0.6187 | 61.87% |
| CYP2D6 inhibition | - | 0.7824 | 78.24% |
| CYP1A2 inhibition | - | 0.8136 | 81.36% |
| CYP2C8 inhibition | + | 0.7378 | 73.78% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7186 | 71.86% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6196 | 61.96% |
| skin sensitisation | - | 0.8717 | 87.17% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8818 | 88.18% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7468 | 74.68% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.6480 | 64.80% |
| Androgen receptor binding | + | 0.7823 | 78.23% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7522 | 75.22% |
| Aromatase binding | + | 0.7275 | 72.75% |
| PPAR gamma | + | 0.7523 | 75.23% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8107 | 81.07% |
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 | 99.82% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.81% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.79% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.81% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.46% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.21% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.93% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.09% | 98.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.69% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 93.58% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.96% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.10% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.98% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.66% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.76% | 89.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.66% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.83% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.57% | 97.64% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.33% | 96.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.63% | 96.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.57% | 82.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.64% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.17% | 97.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.40% | 93.18% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.27% | 97.53% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.20% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.87% | 98.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 80.39% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85287360 |
| LOTUS | LTS0027312 |
| wikiData | Q104198188 |