cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-Pip-DL-xiIle-DL-N(Me)Val]
| Internal ID | 24c5c8ef-028c-4288-8808-8227c7550d1f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCCC2C(=O)N1)CC=C)C)C)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCCC2C(=O)N1)CC=C)C)C)C(C)C)C |
| InChI | InChI=1S/C30H49N5O7/c1-9-13-22-28(39)35-17-12-11-14-21(35)27(38)32-24(19(5)10-2)29(40)34(8)25(18(3)4)30(41)33(7)20(6)26(37)31-16-15-23(36)42-22/h9,18-22,24-25H,1,10-17H2,2-8H3,(H,31,37)(H,32,38) |
| InChI Key | VCMDZWFWWFIEOO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H49N5O7 |
| Molecular Weight | 591.70 g/mol |
| Exact Mass | 591.36319892 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-Pip-DL-xiIle-DL-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmeala-bala-dl-oglyallyl-dl-pip-dl-xiile-dl-nmeval.jpg "2D Structure of cyclo[DL-N(Me)Ala-bAla-DL-OGly(allyl)-DL-Pip-DL-xiIle-DL-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5456 | 54.56% |
| Caco-2 | - | 0.7894 | 78.94% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5166 | 51.66% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein inhibitior | + | 0.6974 | 69.74% |
| P-glycoprotein substrate | + | 0.7388 | 73.88% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9265 | 92.65% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4729 | 47.29% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8760 | 87.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5296 | 52.96% |
| Acute Oral Toxicity (c) | III | 0.6338 | 63.38% |
| Estrogen receptor binding | + | 0.7260 | 72.60% |
| Androgen receptor binding | + | 0.5733 | 57.33% |
| Thyroid receptor binding | + | 0.5387 | 53.87% |
| Glucocorticoid receptor binding | + | 0.6288 | 62.88% |
| Aromatase binding | + | 0.6329 | 63.29% |
| PPAR gamma | + | 0.6671 | 66.71% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6434 | 64.34% |
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 | 99.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.95% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.02% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.58% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.12% | 97.05% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.27% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.80% | 94.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.52% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.49% | 95.51% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.48% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.09% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.81% | 95.89% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 89.73% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.23% | 98.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.98% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.24% | 93.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.92% | 92.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.61% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.56% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.53% | 99.18% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.41% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.20% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.65% | 95.34% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.57% | 82.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.33% | 96.61% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.06% | 97.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.76% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.75% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.44% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.17% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.65% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.96% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.61% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.08% | 88.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.94% | 94.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 81.66% | 96.39% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.28% | 95.92% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.20% | 94.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.68% | 96.85% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 80.32% | 94.36% |
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compound!
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| PubChem | 73800461 |
| LOTUS | LTS0125226 |
| wikiData | Q105283776 |