cyclo[N(Me)Leu-aThr-Ser-OVal-OLeu-Phe]
| Internal ID | 4ad46053-91ec-44da-b8e2-1ad1ece8f5f6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3-propan-2-yl-1,4-dioxa-7,10,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)OC(C(=O)OC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(C)C)C(C)C)CO)C(C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1C(=O)N[C@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC(C)C)C)CC2=CC=CC=C2)CC(C)C)C(C)C)CO)O |
| InChI | InChI=1S/C34H52N4O10/c1-18(2)14-25-29(41)37-27(21(7)40)31(43)36-24(17-39)33(45)48-28(20(5)6)34(46)47-26(15-19(3)4)30(42)35-23(32(44)38(25)8)16-22-12-10-9-11-13-22/h9-13,18-21,23-28,39-40H,14-17H2,1-8H3,(H,35,42)(H,36,43)(H,37,41)/t21-,23-,24-,25-,26-,27-,28-/m0/s1 |
| InChI Key | IKUBGKAJYBJGOR-YFJYPRTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52N4O10 |
| Molecular Weight | 676.80 g/mol |
| Exact Mass | 676.36834387 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[N(Me)Leu-aThr-Ser-OVal-OLeu-Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclonmeleu-athr-ser-oval-oleu-phe.jpg "2D Structure of cyclo[N(Me)Leu-aThr-Ser-OVal-OLeu-Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6634 | 66.34% |
| Caco-2 | - | 0.8379 | 83.79% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5266 | 52.66% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8519 | 85.19% |
| OATP1B3 inhibitior | + | 0.8960 | 89.60% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein inhibitior | + | 0.7348 | 73.48% |
| P-glycoprotein substrate | + | 0.7293 | 72.93% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.7531 | 75.31% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.9326 | 93.26% |
| CYP2C8 inhibition | - | 0.6646 | 66.46% |
| CYP inhibitory promiscuity | - | 0.9955 | 99.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6464 | 64.64% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4665 | 46.65% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5560 | 55.60% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.6582 | 65.82% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.6388 | 63.88% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.7299 | 72.99% |
| Aromatase binding | + | 0.6175 | 61.75% |
| PPAR gamma | + | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6789 | 67.89% |
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 | 99.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.58% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.67% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.63% | 97.64% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.89% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.09% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.54% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.11% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.45% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.39% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.58% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.55% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162943958 |
| LOTUS | LTS0186273 |
| wikiData | Q105114940 |