cyclo[DL-N(Me)Ala-DL-Val-ObPhe-ObPhe-DL-OVal]
| Internal ID | 10601141-df51-4aaf-b375-300e0eb33231 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6,7-dimethyl-13,17-diphenyl-3,9-di(propan-2-yl)-1,10,14-trioxa-4,7-diazacycloheptadecane-2,5,8,11,15-pentone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)OC(CC(=O)OC(CC(=O)OC(C(=O)N1C)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3)C(C)C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)OC(CC(=O)OC(CC(=O)OC(C(=O)N1C)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3)C(C)C |
| InChI | InChI=1S/C32H40N2O8/c1-19(2)28-32(39)41-25(23-15-11-8-12-16-23)18-26(35)40-24(22-13-9-7-10-14-22)17-27(36)42-29(20(3)4)31(38)34(6)21(5)30(37)33-28/h7-16,19-21,24-25,28-29H,17-18H2,1-6H3,(H,33,37) |
| InChI Key | VYSFEEFWAPWAII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40N2O8 |
| Molecular Weight | 580.70 g/mol |
| Exact Mass | 580.27846624 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Ala-DL-Val-ObPhe-ObPhe-DL-OVal]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmeala-dl-val-obphe-obphe-dl-oval.jpg "2D Structure of cyclo[DL-N(Me)Ala-DL-Val-ObPhe-ObPhe-DL-OVal]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8512 | 85.12% |
| Caco-2 | - | 0.7046 | 70.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5565 | 55.65% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.9058 | 90.58% |
| P-glycoprotein inhibitior | + | 0.8860 | 88.60% |
| P-glycoprotein substrate | + | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8448 | 84.48% |
| CYP3A4 inhibition | - | 0.6886 | 68.86% |
| CYP2C9 inhibition | - | 0.8236 | 82.36% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | - | 0.8835 | 88.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6097 | 60.97% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.8193 | 81.93% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7927 | 79.27% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.9172 | 91.72% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5307 | 53.07% |
| Acute Oral Toxicity (c) | III | 0.7052 | 70.52% |
| Estrogen receptor binding | + | 0.6725 | 67.25% |
| Androgen receptor binding | + | 0.6461 | 64.61% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | - | 0.5765 | 57.65% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7961 | 79.61% |
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 | 98.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.11% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.16% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.39% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.32% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.55% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.61% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.29% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.09% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.87% | 97.09% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.09% | 89.92% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.98% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.53% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.44% | 93.31% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.39% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.50% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.35% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162898033 |
| LOTUS | LTS0031374 |
| wikiData | Q105299292 |