cyclo[DL-Ala-DL-Asp-DL-Leu-DL-Leu-ObAla(3-pentadecyl)-DL-Glu-DL-Leu-DL-Leu]
| Internal ID | 69748f56-198a-4788-89b7-5de71c20d841 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-pentadecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H95N7O13/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38-31-45(62)56-39(25-26-46(63)64)49(68)58-41(28-34(4)5)51(70)59-40(27-33(2)3)50(69)55-37(10)48(67)57-43(32-47(65)66)53(72)60-42(29-35(6)7)52(71)61-44(30-36(8)9)54(73)74-38/h33-44H,11-32H2,1-10H3,(H,55,69)(H,56,62)(H,57,67)(H,58,68)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66) |
| InChI Key | JEOWGDWWVLJXAD-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 | 9.80 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Asp-DL-Leu-DL-Leu-ObAla(3-pentadecyl)-DL-Glu-DL-Leu-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/d011a660-8636-11ee-8dd1-f1a9925a67f8.jpg "2D Structure of cyclo[DL-Ala-DL-Asp-DL-Leu-DL-Leu-ObAla(3-pentadecyl)-DL-Glu-DL-Leu-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5808 | 58.08% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.7248 | 72.48% |
| OATP1B1 inhibitior | + | 0.8062 | 80.62% |
| OATP1B3 inhibitior | + | 0.8582 | 85.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8140 | 81.40% |
| BSEP inhibitior | + | 0.9256 | 92.56% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | + | 0.8274 | 82.74% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.6268 | 62.68% |
| CYP2C9 inhibition | - | 0.9301 | 93.01% |
| CYP2C19 inhibition | - | 0.9198 | 91.98% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | - | 0.6011 | 60.11% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8970 | 89.70% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4009 | 40.09% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6440 | 64.40% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6016 | 60.16% |
| Aromatase binding | + | 0.6795 | 67.95% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5860 | 58.60% |
| Fish aquatic toxicity | + | 0.7118 | 71.18% |
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 | 99.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.91% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.09% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.81% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.30% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.13% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.77% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.66% | 95.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 90.47% | 92.32% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.20% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.73% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.60% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.57% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.92% | 97.79% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.87% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.76% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.20% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.55% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.07% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.92% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.56% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.42% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.11% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.05% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.94% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.44% | 97.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.57% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.64% | 93.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.31% | 96.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75603969 |
| LOTUS | LTS0248460 |
| wikiData | Q105126278 |