cyclo[DL-N(Me)Phe-DL-Val-DL-Phe-DL-N(Me)Val-DL-Val]
| Internal ID | ec3c2775-7239-4fdd-95d0-26b73aecccc8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 9,15-dibenzyl-1,7-dimethyl-3,6,12-tri(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H49N5O5/c1-21(2)28-32(42)36-26(19-24-15-11-9-12-16-24)34(44)40(8)30(23(5)6)33(43)38-29(22(3)4)35(45)39(7)27(31(41)37-28)20-25-17-13-10-14-18-25/h9-18,21-23,26-30H,19-20H2,1-8H3,(H,36,42)(H,37,41)(H,38,43) |
| InChI Key | YZNPFEJXJFVLDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H49N5O5 |
| Molecular Weight | 619.80 g/mol |
| Exact Mass | 619.37336968 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Phe-DL-Val-DL-Phe-DL-N(Me)Val-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmephe-dl-val-dl-phe-dl-nmeval-dl-val.jpg "2D Structure of cyclo[DL-N(Me)Phe-DL-Val-DL-Phe-DL-N(Me)Val-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8660 | 86.60% |
| Caco-2 | - | 0.7080 | 70.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4711 | 47.11% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8531 | 85.31% |
| BSEP inhibitior | + | 0.8863 | 88.63% |
| P-glycoprotein inhibitior | + | 0.8101 | 81.01% |
| P-glycoprotein substrate | + | 0.6073 | 60.73% |
| CYP3A4 substrate | + | 0.5748 | 57.48% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | + | 0.6297 | 62.97% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.7829 | 78.29% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.9361 | 93.61% |
| CYP2C8 inhibition | - | 0.7638 | 76.38% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7930 | 79.30% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7586 | 75.86% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7962 | 79.62% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.6996 | 69.96% |
| Estrogen receptor binding | + | 0.7354 | 73.54% |
| Androgen receptor binding | + | 0.5927 | 59.27% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.7351 | 73.51% |
| Aromatase binding | - | 0.5239 | 52.39% |
| PPAR gamma | + | 0.7673 | 76.73% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8281 | 82.81% |
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 | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.58% | 95.93% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.99% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.50% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.15% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.46% | 97.64% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.47% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.42% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.54% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.72% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.04% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.56% | 83.82% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.42% | 94.62% |
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 | 76417368 |
| LOTUS | LTS0208947 |
| wikiData | Q104202223 |