cyclo[Leu-Pro-Pro-Phe-Ser-Ser-Phe]
| Internal ID | 10fe9fb2-843b-47da-8e1a-778e6cc98b59 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone |
| SMILES (Canonical) | CC(C)CC1C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CO)CC5=CC=CC=C5 |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC4=CC=CC=C4)CO)CO)CC5=CC=CC=C5 |
| InChI | InChI=1S/C40H53N7O9/c1-24(2)19-29-39(55)47-18-10-16-33(47)40(56)46-17-9-15-32(46)38(54)42-28(21-26-13-7-4-8-14-26)35(51)44-31(23-49)37(53)45-30(22-48)36(52)41-27(34(50)43-29)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-33,48-49H,9-10,15-23H2,1-2H3,(H,41,52)(H,42,54)(H,43,50)(H,44,51)(H,45,53)/t27-,28-,29-,30-,31-,32-,33-/m0/s1 |
| InChI Key | BYDVADFZVBZMDT-MRNVWEPHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H53N7O9 |
| Molecular Weight | 775.90 g/mol |
| Exact Mass | 775.39047629 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[Leu-Pro-Pro-Phe-Ser-Ser-Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloleu-pro-pro-phe-ser-ser-phe.jpg "2D Structure of cyclo[Leu-Pro-Pro-Phe-Ser-Ser-Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8076 | 80.76% |
| Caco-2 | - | 0.8787 | 87.87% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5697 | 56.97% |
| OATP2B1 inhibitior | + | 0.5552 | 55.52% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | + | 0.7271 | 72.71% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7997 | 79.97% |
| CYP3A4 inhibition | - | 0.9277 | 92.77% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8824 | 88.24% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | - | 0.9605 | 96.05% |
| CYP2C8 inhibition | - | 0.8177 | 81.77% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6796 | 67.96% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4118 | 41.18% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.6562 | 65.62% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.6747 | 67.47% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.6383 | 63.83% |
| Aromatase binding | + | 0.5421 | 54.21% |
| PPAR gamma | + | 0.7429 | 74.29% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9036 | 90.36% |
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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.71% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.86% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.62% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.47% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.56% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.10% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.37% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.46% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.87% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.51% | 93.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.70% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.45% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.23% | 86.33% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 82.07% | 90.65% |
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 | 163103614 |
| LOTUS | LTS0191493 |
| wikiData | Q104949166 |