cyclo[DL-Phe-DL-Phe-DL-Val-DL-Val-DL-Val-DL-Phe-DL-Val]
| Internal ID | d1d2d1cd-f1e4-43e2-a2b0-c0af41287cea |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3,6,12-tribenzyl-9,15,18,21-tetra(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H63N7O7/c1-27(2)37-44(58)49-34(24-31-18-12-9-13-19-31)41(55)48-35(25-32-20-14-10-15-21-32)42(56)52-39(29(5)6)46(60)54-40(30(7)8)47(61)53-38(28(3)4)45(59)50-36(43(57)51-37)26-33-22-16-11-17-23-33/h9-23,27-30,34-40H,24-26H2,1-8H3,(H,48,55)(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H,53,61)(H,54,60) |
| InChI Key | NNDZTIMIAKSAPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H63N7O7 |
| Molecular Weight | 838.00 g/mol |
| Exact Mass | 837.47889737 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Phe-DL-Phe-DL-Val-DL-Val-DL-Val-DL-Phe-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-phe-dl-phe-dl-val-dl-val-dl-val-dl-phe-dl-val.jpg "2D Structure of cyclo[DL-Phe-DL-Phe-DL-Val-DL-Val-DL-Val-DL-Phe-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.8442 | 84.42% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7151 | 71.51% |
| OATP2B1 inhibitior | + | 0.5792 | 57.92% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8967 | 89.67% |
| BSEP inhibitior | + | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | + | 0.7913 | 79.13% |
| P-glycoprotein substrate | - | 0.6503 | 65.03% |
| CYP3A4 substrate | - | 0.6214 | 62.14% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.6040 | 60.40% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.7093 | 70.93% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.9271 | 92.71% |
| CYP2C8 inhibition | - | 0.9342 | 93.42% |
| CYP inhibitory promiscuity | - | 0.8708 | 87.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7430 | 74.30% |
| Carcinogenicity (trinary) | Non-required | 0.6866 | 68.66% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9217 | 92.17% |
| Skin irritation | - | 0.8222 | 82.22% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8236 | 82.36% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5981 | 59.81% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6340 | 63.40% |
| Acute Oral Toxicity (c) | III | 0.6669 | 66.69% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.6028 | 60.28% |
| Thyroid receptor binding | + | 0.6002 | 60.02% |
| Glucocorticoid receptor binding | + | 0.6846 | 68.46% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | + | 0.7558 | 75.58% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7463 | 74.63% |
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 | 98.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.86% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.57% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.91% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.41% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.72% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.42% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.28% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.68% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.61% | 98.57% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.40% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
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 | 162815780 |
| LOTUS | LTS0157546 |
| wikiData | Q104172652 |