H-DL-Ser-DL-xiIle-DL-Phe-DL-xiThr-DL-Leu-DL-Val-DL-Ala-OH
| Internal ID | 155b4673-bdca-4308-b775-dbb9d5c736b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H59N7O10/c1-9-20(6)28(42-30(46)24(37)17-44)34(50)40-26(16-23-13-11-10-12-14-23)32(48)43-29(22(8)45)35(51)39-25(15-18(2)3)31(47)41-27(19(4)5)33(49)38-21(7)36(52)53/h10-14,18-22,24-29,44-45H,9,15-17,37H2,1-8H3,(H,38,49)(H,39,51)(H,40,50)(H,41,47)(H,42,46)(H,43,48)(H,52,53) |
| InChI Key | UUVCOJXKWUFAMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H59N7O10 |
| Molecular Weight | 749.90 g/mol |
| Exact Mass | 749.43234110 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9075 | 90.75% |
| Caco-2 | - | 0.8759 | 87.59% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5607 | 56.07% |
| OATP2B1 inhibitior | + | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7085 | 70.85% |
| P-glycoprotein inhibitior | + | 0.6979 | 69.79% |
| P-glycoprotein substrate | + | 0.7766 | 77.66% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 0.5997 | 59.97% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.5949 | 59.49% |
| CYP2C9 inhibition | - | 0.8435 | 84.35% |
| CYP2C19 inhibition | - | 0.7048 | 70.48% |
| CYP2D6 inhibition | - | 0.8808 | 88.08% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | - | 0.6645 | 66.45% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.8365 | 83.65% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3792 | 37.92% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6041 | 60.41% |
| skin sensitisation | - | 0.9044 | 90.44% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | III | 0.6453 | 64.53% |
| Estrogen receptor binding | + | 0.7686 | 76.86% |
| Androgen receptor binding | + | 0.5998 | 59.98% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | + | 0.6580 | 65.80% |
| Aromatase binding | + | 0.5959 | 59.59% |
| PPAR gamma | + | 0.7318 | 73.18% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.6497 | 64.97% |
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 | 99.88% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.40% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.35% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.26% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.90% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.65% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.63% | 90.20% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.16% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.78% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.21% | 83.82% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.95% | 97.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.78% | 93.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.60% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.25% | 96.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 86.23% | 92.80% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 86.19% | 93.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.17% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.70% | 97.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.43% | 92.29% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.64% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162873764 |
| LOTUS | LTS0064619 |
| wikiData | Q105279620 |