cyclo[DL-Ala-DL-N(Me)Ala-DL-OVal(3-OH)-DL-Ala-DL-OLeu-DL-N(Me)Phe]
| Internal ID | 65727bea-ef10-4b5c-8dcf-f5e224ed5bc6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 15-benzyl-6-(2-hydroxypropan-2-yl)-3,9,10,12,16-pentamethyl-18-(2-methylpropyl)-1,7-dioxa-4,10,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46N4O9/c1-17(2)15-23-28(39)35(9)22(16-21-13-11-10-12-14-21)25(36)32-18(3)27(38)34(8)20(5)30(41)44-24(31(6,7)42)26(37)33-19(4)29(40)43-23/h10-14,17-20,22-24,42H,15-16H2,1-9H3,(H,32,36)(H,33,37) |
| InChI Key | HLYUQLKTDIGSLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46N4O9 |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.32647906 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-N(Me)Ala-DL-OVal(3-OH)-DL-Ala-DL-OLeu-DL-N(Me)Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-nmeala-dl-oval3-oh-dl-ala-dl-oleu-dl-nmephe.jpg "2D Structure of cyclo[DL-Ala-DL-N(Me)Ala-DL-OVal(3-OH)-DL-Ala-DL-OLeu-DL-N(Me)Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6416 | 64.16% |
| Caco-2 | - | 0.7884 | 78.84% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4084 | 40.84% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8818 | 88.18% |
| BSEP inhibitior | + | 0.8800 | 88.00% |
| P-glycoprotein inhibitior | + | 0.7922 | 79.22% |
| P-glycoprotein substrate | + | 0.7355 | 73.55% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.8745 | 87.45% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.9174 | 91.74% |
| CYP2C8 inhibition | + | 0.4784 | 47.84% |
| CYP inhibitory promiscuity | - | 0.9733 | 97.33% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3922 | 39.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8821 | 88.21% |
| Acute Oral Toxicity (c) | III | 0.6380 | 63.80% |
| Estrogen receptor binding | + | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.7270 | 72.70% |
| Thyroid receptor binding | + | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | + | 0.6327 | 63.27% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4782 | 47.82% |
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 | 99.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.48% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.21% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.80% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.92% | 90.93% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.60% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.98% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.86% | 85.94% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.73% | 80.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.98% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73172832 |
| LOTUS | LTS0132176 |
| wikiData | Q105030401 |