cyclo[DL-N(Me)Ala-DL-OPhe-DL-Pro-DL-Ser-DL-N(Me)Val-DL-Tyr(Unk)]
| Internal ID | 7db6286a-d74b-4f07-acb2-266f5a247c9e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-benzyl-15-(hydroxymethyl)-6,7,13-trimethyl-9-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-12-propan-2-yl-4-oxa-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC1C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1C)CC3=CC=C(C=C3)OCC=C(C)C)C(C)C)C)CO)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC1C(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1C)CC3=CC=C(C=C3)OCC=C(C)C)C(C)C)C)CO)CC4=CC=CC=C4 |
| InChI | InChI=1S/C41H55N5O9/c1-25(2)19-21-54-30-17-15-29(16-18-30)22-31-38(50)44(6)27(5)41(53)55-34(23-28-12-9-8-10-13-28)40(52)46-20-11-14-33(46)36(48)43-32(24-47)39(51)45(7)35(26(3)4)37(49)42-31/h8-10,12-13,15-19,26-27,31-35,47H,11,14,20-24H2,1-7H3,(H,42,49)(H,43,48) |
| InChI Key | USJIVQZWXRFTGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H55N5O9 |
| Molecular Weight | 761.90 g/mol |
| Exact Mass | 761.39997835 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Ala-DL-OPhe-DL-Pro-DL-Ser-DL-N(Me)Val-DL-Tyr(Unk)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmeala-dl-ophe-dl-pro-dl-ser-dl-nmeval-dl-tyrunk.jpg "2D Structure of cyclo[DL-N(Me)Ala-DL-OPhe-DL-Pro-DL-Ser-DL-N(Me)Val-DL-Tyr(Unk)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7194 | 71.94% |
| Caco-2 | - | 0.8412 | 84.12% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6150 | 61.50% |
| OATP2B1 inhibitior | - | 0.5588 | 55.88% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | + | 0.8053 | 80.53% |
| P-glycoprotein substrate | + | 0.7914 | 79.14% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8001 | 80.01% |
| CYP3A4 inhibition | - | 0.6120 | 61.20% |
| CYP2C9 inhibition | - | 0.8676 | 86.76% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.9189 | 91.89% |
| CYP2C8 inhibition | + | 0.6198 | 61.98% |
| CYP inhibitory promiscuity | - | 0.9499 | 94.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7355 | 73.55% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6688 | 66.88% |
| Acute Oral Toxicity (c) | III | 0.6707 | 67.07% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.7638 | 76.38% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.6916 | 69.16% |
| Aromatase binding | + | 0.5559 | 55.59% |
| PPAR gamma | + | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9466 | 94.66% |
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 | 99.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.19% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.58% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.70% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.24% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.61% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.28% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.64% | 93.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.56% | 92.12% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.49% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.07% | 91.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.52% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.67% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.17% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.59% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.40% | 95.83% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.37% | 94.66% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.88% | 97.05% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.88% | 91.43% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.31% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.83% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163001231 |
| LOTUS | LTS0016744 |
| wikiData | Q104198835 |