cyclo[DL-Phe-DL-xiIle-Unk]
| Internal ID | 1cddf69a-1035-42a1-b74e-219630779308 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 16-benzyl-19-butan-2-yl-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaene-14,17,20-trione |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C2=NC(=CS2)C3=NC(=CS3)C4=NC(=CS4)C5=NC(CS5)C(=O)NC(C(=O)N1)CC6=CC=CC=C6)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C2=NC(=CS2)C3=NC(=CS3)C4=NC(=CS4)C5=NC(CS5)C(=O)NC(C(=O)N1)CC6=CC=CC=C6)C |
| InChI | InChI=1S/C30H31N7O3S4/c1-4-15(2)23-26(40)31-16(3)27-34-20(12-41-27)29-36-22(14-43-29)30-35-21(13-44-30)28-33-19(11-42-28)25(39)32-18(24(38)37-23)10-17-8-6-5-7-9-17/h5-9,12-16,18-19,23H,4,10-11H2,1-3H3,(H,31,40)(H,32,39)(H,37,38) |
| InChI Key | BTQRWSUKDHTMKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H31N7O3S4 |
| Molecular Weight | 665.90 g/mol |
| Exact Mass | 665.13712257 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Phe-DL-xiIle-Unk]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-phe-dl-xiile-unk.jpg "2D Structure of cyclo[DL-Phe-DL-xiIle-Unk]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4847 | 48.47% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | + | 0.8005 | 80.05% |
| P-glycoprotein substrate | + | 0.6999 | 69.99% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.5439 | 54.39% |
| CYP2C9 inhibition | - | 0.7213 | 72.13% |
| CYP2C19 inhibition | - | 0.6222 | 62.22% |
| CYP2D6 inhibition | - | 0.9044 | 90.44% |
| CYP1A2 inhibition | - | 0.5985 | 59.85% |
| CYP2C8 inhibition | + | 0.5821 | 58.21% |
| CYP inhibitory promiscuity | - | 0.7262 | 72.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6528 | 65.28% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8133 | 81.33% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5501 | 55.01% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.6179 | 61.79% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.6439 | 64.39% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | + | 0.7214 | 72.14% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8976 | 89.76% |
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 | 98.53% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.80% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.88% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.20% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.68% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.81% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.40% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.99% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.80% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.16% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.78% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.93% | 85.94% |
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 | 78074862 |
| LOTUS | LTS0158323 |
| wikiData | Q103817002 |