cyclo[DL-Leu-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]
| Internal ID | ecd60e05-5514-4d75-a5e5-690ca16ca2f1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-benzyl-21,24-di(butan-2-yl)-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)C)C)CC(C)C)C(C)CC)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)C(C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)C)C)CC(C)C)C(C)CC)C |
| InChI | InChI=1S/C60H92N8O11/c1-17-38(11)45-57(75)66(15)48(39(12)18-2)54(72)61-42(32-34(3)4)55(73)65(14)47(36(7)8)60(78)79-51(37(9)10)59(77)64(13)46(35(5)6)53(71)62-43(33-40-26-21-19-22-27-40)56(74)67(16)49(50(69)41-28-23-20-24-29-41)58(76)68-31-25-30-44(68)52(70)63-45/h19-24,26-29,34-39,42-51,69H,17-18,25,30-33H2,1-16H3,(H,61,72)(H,62,71)(H,63,70) |
| InChI Key | UKMQYMDKNIWCBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H92N8O11 |
| Molecular Weight | 1101.40 g/mol |
| Exact Mass | 1100.68855578 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| CHEBI:207043 |
| 6-benzyl-21,24-di(butan-2-yl)-3-[hydroxy(phenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
![2D Structure of cyclo[DL-Leu-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-nmeval-dl-oval-dl-nmeval-dl-phe-dl-nmepheb-oh-dl-pro-dl-xiile-dl-nmexiile.jpg "2D Structure of cyclo[DL-Leu-DL-N(Me)Val-DL-OVal-DL-N(Me)Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5770 | 57.70% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4392 | 43.92% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9114 | 91.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8482 | 84.82% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.8690 | 86.90% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | - | 0.6360 | 63.60% |
| CYP2C9 inhibition | - | 0.7878 | 78.78% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.8908 | 89.08% |
| CYP1A2 inhibition | - | 0.9379 | 93.79% |
| CYP2C8 inhibition | + | 0.5579 | 55.79% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3756 | 37.56% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8419 | 84.19% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.7851 | 78.51% |
| Androgen receptor binding | + | 0.7411 | 74.11% |
| Thyroid receptor binding | + | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | + | 0.5464 | 54.64% |
| PPAR gamma | + | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.7556 | 75.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.72% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.70% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.11% | 96.31% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.38% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.92% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.61% | 90.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.56% | 92.97% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.01% | 83.82% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.84% | 91.76% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.73% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.31% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.49% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.61% | 97.05% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.47% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.36% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.19% | 92.00% |
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 | 85106377 |
| LOTUS | LTS0019032 |
| wikiData | Q77483926 |