cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isotridecyl)-DL-Glu-DL-Leu-DL-Leu-DL-Leu]
| Internal ID | 2c67c56f-8ecc-4007-a2b4-0eb83a938013 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)57-40(26-33(5)6)50(69)58-41(27-34(7)8)51(70)60-43(30-46(65)66)52(71)59-42(28-35(9)10)53(72)61-47(36(11)12)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66) |
| InChI Key | IDVOWBCDONBHKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H95N7O13 |
| Molecular Weight | 1050.40 g/mol |
| Exact Mass | 1049.69878611 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isotridecyl)-DL-Glu-DL-Leu-DL-Leu-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/da813a80-8462-11ee-90cb-1f0bc0c406f6.jpg "2D Structure of cyclo[DL-Asp-DL-Leu-DL-Val-ObAla(3-isotridecyl)-DL-Glu-DL-Leu-DL-Leu-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5924 | 59.24% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6768 | 67.68% |
| OATP2B1 inhibitior | - | 0.7228 | 72.28% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7890 | 78.90% |
| BSEP inhibitior | + | 0.8955 | 89.55% |
| P-glycoprotein inhibitior | + | 0.7408 | 74.08% |
| P-glycoprotein substrate | + | 0.8111 | 81.11% |
| CYP3A4 substrate | + | 0.6161 | 61.61% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.9491 | 94.91% |
| CYP2C8 inhibition | - | 0.7250 | 72.50% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4030 | 40.30% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.6286 | 62.86% |
| Thyroid receptor binding | + | 0.5200 | 52.00% |
| Glucocorticoid receptor binding | + | 0.6371 | 63.71% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.8957 | 89.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3853 | 38.53% |
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 | 98.96% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.32% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.62% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.77% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.19% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.71% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.24% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.08% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.24% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.13% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.80% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.54% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.82% | 92.32% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.18% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.72% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.55% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.03% | 96.90% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.93% | 92.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.11% | 85.31% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.06% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14732369 |
| LOTUS | LTS0224721 |
| wikiData | Q105111564 |