cyclo[DL-Pro-DL-Val-DL-xiThr(Unk)-DL-xiIle-DL-Pro-DL-xiIle-DL-xiIle]
| Internal ID | 59b2c490-4c29-42a7-8517-72659fc6f819 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3,6,15-tri(butan-2-yl)-18-[1-(2-methylbut-3-en-2-yloxy)ethyl]-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)C(C)OC(C)(C)C=C)C(C)C)C(C)CC |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)C(C)OC(C)(C)C=C)C(C)C)C(C)CC |
| InChI | InChI=1S/C42H71N7O8/c1-13-24(7)31-38(53)45-32(25(8)14-2)40(55)48-21-17-19-28(48)35(50)43-30(23(5)6)37(52)47-34(27(10)57-42(11,12)16-4)39(54)46-33(26(9)15-3)41(56)49-22-18-20-29(49)36(51)44-31/h16,23-34H,4,13-15,17-22H2,1-3,5-12H3,(H,43,50)(H,44,51)(H,45,53)(H,46,54)(H,47,52) |
| InChI Key | VQSXQFYRJRZCOR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H71N7O8 |
| Molecular Weight | 802.10 g/mol |
| Exact Mass | 801.53641225 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Pro-DL-Val-DL-xiThr(Unk)-DL-xiIle-DL-Pro-DL-xiIle-DL-xiIle]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-pro-dl-val-dl-xithrunk-dl-xiile-dl-pro-dl-xiile-dl-xiile.jpg "2D Structure of cyclo[DL-Pro-DL-Val-DL-xiThr(Unk)-DL-xiIle-DL-Pro-DL-xiIle-DL-xiIle]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8011 | 80.11% |
| Caco-2 | - | 0.8434 | 84.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | + | 0.5547 | 55.47% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7609 | 76.09% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8357 | 83.57% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | - | 0.8857 | 88.57% |
| CYP2C8 inhibition | - | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4635 | 46.35% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5443 | 54.43% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.6861 | 68.61% |
| Thyroid receptor binding | + | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.6411 | 64.11% |
| Aromatase binding | + | 0.6821 | 68.21% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8980 | 89.80% |
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 | 99.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.54% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.71% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.34% | 94.75% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.97% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.55% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.04% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.71% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.65% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.60% | 99.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.94% | 94.66% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 89.47% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.87% | 97.47% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.28% | 82.38% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.94% | 94.45% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 86.56% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.56% | 91.03% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.28% | 90.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.14% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.96% | 96.47% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.57% | 94.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.22% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.71% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.47% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.02% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.99% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.65% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.51% | 97.14% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.99% | 95.51% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.30% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74000099 |
| LOTUS | LTS0107058 |
| wikiData | Q105291489 |