cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe(4-NH2)]
| Internal ID | 139b99ec-46b7-4b8e-928a-1409e8024b76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[(4-aminophenyl)methyl]-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52N6O5/c1-17(2)13-23-28(39)35-25(15-19(5)6)31(42)38-27(20(7)8)32(43)37-24(14-18(3)4)29(40)36-26(30(41)34-23)16-21-9-11-22(33)12-10-21/h9-12,17-20,23-27H,13-16,33H2,1-8H3,(H,34,41)(H,35,39)(H,36,40)(H,37,43)(H,38,42) |
| InChI Key | SNBNAWRCLWCVKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52N6O5 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.39991878 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe(4-NH2)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-leu-dl-val-dl-leu-dl-phe4-nh2.jpg "2D Structure of cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe(4-NH2)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | - | 0.8064 | 80.64% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3723 | 37.23% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.8789 | 87.89% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | + | 0.6965 | 69.65% |
| CYP3A4 substrate | - | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7539 | 75.39% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.9113 | 91.13% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.8760 | 87.60% |
| CYP2C8 inhibition | - | 0.9103 | 91.03% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7017 | 70.17% |
| Carcinogenicity (trinary) | Non-required | 0.6515 | 65.15% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.8178 | 81.78% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.5128 | 51.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7085 | 70.85% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7748 | 77.48% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | + | 0.6056 | 60.56% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.6247 | 62.47% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6435 | 64.35% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.14% | 95.93% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.08% | 83.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.07% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.10% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.06% | 98.57% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.63% | 97.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.15% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.78% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.04% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.80% | 89.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.68% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816552 |
| LOTUS | LTS0213854 |
| wikiData | Q104197452 |