cyclo[DL-Leu-DL-N(Me)Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-Val-N(Me)Val]
| Internal ID | db88f240-5139-4499-8fe2-b53af5a979f2 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6R,9R,12S,21S,24R)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,15,21,24-tetra(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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H90N8O10/c1-17-39(12)50-58(75)65(15)48(37(8)9)53(70)61-43(32-40-25-20-18-21-26-40)54(71)63(13)45(33-41-27-22-19-23-28-41)56(73)67-30-24-29-44(67)51(68)62-46(35(4)5)57(74)64(14)47(36(6)7)52(69)60-42(31-34(2)3)55(72)66(16)49(38(10)11)59(76)77-50/h18-23,25-28,34-39,42-50H,17,24,29-33H2,1-16H3,(H,60,69)(H,61,70)(H,62,68)/t39-,42?,43+,44?,45+,46+,47-,48+,49?,50-/m0/s1 |
| InChI Key | NVLSADONUFBQAB-XXDQGJNSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H90N8O10 |
| Molecular Weight | 1071.40 g/mol |
| Exact Mass | 1070.67799110 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-N(Me)Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-Val-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-nmeval-oile-d-nmeval-d-phe-d-nmephe-dl-pro-d-val-nmeval.jpg "2D Structure of cyclo[DL-Leu-DL-N(Me)Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-Val-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8020 | 80.20% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4694 | 46.94% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | + | 0.7663 | 76.63% |
| P-glycoprotein substrate | + | 0.8560 | 85.60% |
| CYP3A4 substrate | + | 0.6841 | 68.41% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | + | 0.5996 | 59.96% |
| CYP2C9 inhibition | - | 0.6613 | 66.13% |
| CYP2C19 inhibition | - | 0.6509 | 65.09% |
| CYP2D6 inhibition | - | 0.8530 | 85.30% |
| CYP1A2 inhibition | - | 0.9326 | 93.26% |
| CYP2C8 inhibition | + | 0.5669 | 56.69% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7114 | 71.14% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.9064 | 90.64% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7073 | 70.73% |
| Acute Oral Toxicity (c) | III | 0.7057 | 70.57% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.7272 | 72.72% |
| Thyroid receptor binding | + | 0.6062 | 60.62% |
| Glucocorticoid receptor binding | + | 0.7334 | 73.34% |
| Aromatase binding | + | 0.5831 | 58.31% |
| PPAR gamma | + | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.35% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.69% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.19% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.80% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.68% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.32% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.13% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.95% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.70% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.91% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.00% | 93.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.63% | 91.76% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.30% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.08% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.90% | 97.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.00% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 80.20% | 92.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101614762 |
| LOTUS | LTS0202667 |
| wikiData | Q105186292 |