Destruxin D1
| Internal ID | 4abc9f0a-074b-4e5c-9231-4598bcce3b96 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.4.0]tricosan-3-yl)-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H51N5O9/c1-9-18(4)24-29(41)35(8)25(17(2)3)30(42)34(7)20(6)26(38)32-14-13-23(37)45-22(16-19(5)31(43)44)28(40)36-15-11-10-12-21(36)27(39)33-24/h17-22,24-25H,9-16H2,1-8H3,(H,32,38)(H,33,39)(H,43,44) |
| InChI Key | XTWWITLYEHFJBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H51N5O9 |
| Molecular Weight | 637.80 g/mol |
| Exact Mass | 637.36867822 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| Destruxin D1 |
| DTXSID801000437 |
| beta-Alanine, 4-carboxy-2-hydroxypentanoyl-2-piperidinecarbonyl-L-isoleucyl-N-methyl-L-valyl-N-methyl-L-alanyl-, (6->1)-lactone 5 |
| 3-[3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-6-(propan-2-yl)-3,5,6,7,8,9,12,13,14,16,17,19,20,21,22,22a-hexadecahydro-4H-pyrido[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl]-2-methylpropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7901 | 79.01% |
| Caco-2 | - | 0.8128 | 81.28% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5127 | 51.27% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4685 | 46.85% |
| P-glycoprotein inhibitior | + | 0.6951 | 69.51% |
| P-glycoprotein substrate | + | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9608 | 96.08% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.9454 | 94.54% |
| CYP2C8 inhibition | - | 0.6062 | 60.62% |
| CYP inhibitory promiscuity | - | 0.9928 | 99.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6084 | 60.84% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6005 | 60.05% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.8925 | 89.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8281 | 82.81% |
| Acute Oral Toxicity (c) | III | 0.6280 | 62.80% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.6091 | 60.91% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.8607 | 86.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7726 | 77.26% |
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 | 99.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.68% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.79% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.49% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.46% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.34% | 94.66% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 88.44% | 92.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.92% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.14% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.02% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.90% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.48% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.96% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.17% | 93.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.46% | 90.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.41% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.60% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.83% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.73% | 98.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.22% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.21% | 89.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 80.12% | 97.50% |
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| PubChem | 157512 |
| LOTUS | LTS0034946 |
| wikiData | Q82994031 |