cyclo[DL-N(Me)Asp-DL-N(Me)Leu-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-N(Me)Val-DL-Val]
| Internal ID | f377c147-93e2-4361-82e6-c5050483a575 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[15-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,16,19,22,28-pentamethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H95N9O14/c1-19-37(12)49-51(72)60-31-44(69)65(15)47(34(6)7)52(73)61-40(29-38-23-25-39(81-18)26-24-38)59(80)82-50(36(10)11)58(79)68-27-21-20-22-41(68)54(75)66(16)48(35(8)9)53(74)62-46(33(4)5)57(78)64(14)43(30-45(70)71)55(76)63(13)42(28-32(2)3)56(77)67(49)17/h23-26,32-37,40-43,46-50H,19-22,27-31H2,1-18H3,(H,60,72)(H,61,73)(H,62,74)(H,70,71) |
| InChI Key | FVVVVLTXKSMHHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H95N9O14 |
| Molecular Weight | 1154.40 g/mol |
| Exact Mass | 1153.69984874 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Asp-DL-N(Me)Leu-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-N(Me)Val-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/d6863f20-8615-11ee-acf2-f7f1f4eabaf2.jpg "2D Structure of cyclo[DL-N(Me)Asp-DL-N(Me)Leu-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-N(Me)Val-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6048 | 60.48% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.5848 | 58.48% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8045 | 80.45% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8673 | 86.73% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | + | 0.8831 | 88.31% |
| CYP3A4 substrate | + | 0.7306 | 73.06% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.7450 | 74.50% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.8443 | 84.43% |
| CYP1A2 inhibition | - | 0.9409 | 94.09% |
| CYP2C8 inhibition | + | 0.7200 | 72.00% |
| CYP inhibitory promiscuity | - | 0.9478 | 94.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | - | 0.8910 | 89.10% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9189 | 91.89% |
| Acute Oral Toxicity (c) | III | 0.6718 | 67.18% |
| Estrogen receptor binding | + | 0.8015 | 80.15% |
| Androgen receptor binding | + | 0.7436 | 74.36% |
| Thyroid receptor binding | + | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | + | 0.7148 | 71.48% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.8121 | 81.21% |
| Honey bee toxicity | - | 0.7481 | 74.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7619 | 76.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.04% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.51% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.43% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.56% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.41% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.60% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.79% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.42% | 97.05% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.39% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.09% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.72% | 90.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.72% | 97.64% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.76% | 96.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.56% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.00% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.86% | 96.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.72% | 100.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.67% | 92.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.82% | 93.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.24% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.83% | 92.62% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.25% | 94.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.19% | 99.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.93% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.79% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.24% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814261 |
| LOTUS | LTS0014264 |
| wikiData | Q104166829 |