cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe-DL-Pro]
| Internal ID | 38f99620-e793-4720-af0d-a65020411781 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC(C)C)C(C)C)CC(C)C |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)CC(C)C)C(C)C)CC(C)C |
| InChI | InChI=1S/C37H58N6O6/c1-21(2)17-26-32(44)38-28(19-23(5)6)34(46)42-31(24(7)8)36(48)40-27(18-22(3)4)33(45)41-29(20-25-13-10-9-11-14-25)37(49)43-16-12-15-30(43)35(47)39-26/h9-11,13-14,21-24,26-31H,12,15-20H2,1-8H3,(H,38,44)(H,39,47)(H,40,48)(H,41,45)(H,42,46) |
| InChI Key | QVOWLQGIVUTHGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H58N6O6 |
| Molecular Weight | 682.90 g/mol |
| Exact Mass | 682.44178359 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-leu-dl-val-dl-leu-dl-phe-dl-pro.jpg "2D Structure of cyclo[DL-Leu-DL-Leu-DL-Val-DL-Leu-DL-Phe-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8849 | 88.49% |
| Caco-2 | - | 0.8321 | 83.21% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8740 | 87.40% |
| P-glycoprotein inhibitior | + | 0.7766 | 77.66% |
| P-glycoprotein substrate | + | 0.7589 | 75.89% |
| CYP3A4 substrate | + | 0.5795 | 57.95% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.8287 | 82.87% |
| CYP2C19 inhibition | - | 0.7748 | 77.48% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.9451 | 94.51% |
| CYP2C8 inhibition | - | 0.7959 | 79.59% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6424 | 64.24% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5863 | 58.63% |
| Acute Oral Toxicity (c) | III | 0.6954 | 69.54% |
| Estrogen receptor binding | + | 0.7630 | 76.30% |
| Androgen receptor binding | + | 0.5414 | 54.14% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.6902 | 69.02% |
| Aromatase binding | + | 0.6032 | 60.32% |
| PPAR gamma | + | 0.7518 | 75.18% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9003 | 90.03% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.55% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.21% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.56% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.73% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.72% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.08% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.27% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.76% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.78% | 93.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.45% | 91.76% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.56% | 99.18% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.44% | 90.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.38% | 93.03% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.23% | 90.65% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.21% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.01% | 95.51% |
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 | 85807519 |
| LOTUS | LTS0204329 |
| wikiData | Q104196260 |