cyclo[DL-Leu-DL-N(Me)Val-DL-OVal-DL-Val-DL-Phe-DL-N(Me)Phe(b-OH)-DL-Pro-DL-xiIle-DL-N(Me)xiIle]
| Internal ID | ea74d9a0-8615-4049-b37f-9495a9c9ccc0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-benzyl-21,24-di(butan-2-yl)-3-[hydroxy(phenyl)methyl]-4,16,22-trimethyl-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)NC(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)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)NC(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)CC(C)C)C(C)CC)C |
| InChI | InChI=1S/C59H90N8O11/c1-16-37(11)45-57(75)65(14)47(38(12)17-2)53(71)61-41(31-33(3)4)55(73)64(13)46(35(7)8)59(77)78-50(36(9)10)54(72)62-44(34(5)6)52(70)60-42(32-39-25-20-18-21-26-39)56(74)66(15)48(49(68)40-27-22-19-23-28-40)58(76)67-30-24-29-43(67)51(69)63-45/h18-23,25-28,33-38,41-50,68H,16-17,24,29-32H2,1-15H3,(H,60,70)(H,61,71)(H,62,72)(H,63,69) |
| InChI Key | IVGJUXOSSHPVPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H90N8O11 |
| Molecular Weight | 1087.40 g/mol |
| Exact Mass | 1086.67290572 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| CHEBI:214152 |
| 6-benzyl-21,24-di(butan-2-yl)-3-[hydroxy(phenyl)methyl]-4,16,22-trimethyl-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-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-val-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-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 | - | 0.7605 | 76.05% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4499 | 44.99% |
| OATP2B1 inhibitior | - | 0.7113 | 71.13% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9124 | 91.24% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8641 | 86.41% |
| P-glycoprotein inhibitior | + | 0.7509 | 75.09% |
| P-glycoprotein substrate | + | 0.8654 | 86.54% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | - | 0.5756 | 57.56% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.8811 | 88.11% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.9363 | 93.63% |
| CYP2C8 inhibition | + | 0.5719 | 57.19% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6137 | 61.37% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3731 | 37.31% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8886 | 88.86% |
| Acute Oral Toxicity (c) | III | 0.7049 | 70.49% |
| Estrogen receptor binding | + | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.7336 | 73.36% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.7059 | 70.59% |
| Aromatase binding | + | 0.5449 | 54.49% |
| PPAR gamma | + | 0.8021 | 80.21% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9317 | 93.17% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.30% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.63% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.64% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.60% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.45% | 99.18% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.45% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.67% | 98.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.59% | 93.03% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.16% | 91.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.16% | 94.73% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.54% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.29% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.73% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.79% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.40% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.09% | 83.82% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.96% | 92.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.26% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.20% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588471 |
| LOTUS | LTS0254186 |
| wikiData | Q105121037 |