Burkholdac A
| Internal ID | 3dbd1824-8d35-43cc-8059-b92a45668140 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (15E)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35N3O6S3/c1-13(2)20-17(26)11-19(28)31-14-6-4-5-8-33-34-12-16(22(30)25-20)24-21(29)15(7-9-32-3)23-18(27)10-14/h4,6,13-17,20,26H,5,7-12H2,1-3H3,(H,23,27)(H,24,29)(H,25,30)/b6-4+ |
| InChI Key | ZRJPMGCEOCZSQC-GQCTYLIASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H35N3O6S3 |
| Molecular Weight | 533.70 g/mol |
| Exact Mass | 533.16879937 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5525 | 55.25% |
| Caco-2 | - | 0.8403 | 84.03% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6248 | 62.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8229 | 82.29% |
| OATP1B3 inhibitior | + | 0.9146 | 91.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8072 | 80.72% |
| P-glycoprotein inhibitior | - | 0.4383 | 43.83% |
| P-glycoprotein substrate | + | 0.7826 | 78.26% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8628 | 86.28% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.9966 | 99.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9576 | 95.76% |
| Skin irritation | - | 0.7626 | 76.26% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6606 | 66.06% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7784 | 77.84% |
| Nephrotoxicity | + | 0.4592 | 45.92% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | + | 0.6481 | 64.81% |
| Androgen receptor binding | + | 0.5209 | 52.09% |
| Thyroid receptor binding | - | 0.6253 | 62.53% |
| Glucocorticoid receptor binding | + | 0.7367 | 73.67% |
| Aromatase binding | - | 0.5087 | 50.87% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.7080 | 70.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8064 | 80.64% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 |
0.2 nM 336.6 nM |
IC50 IC50 |
via Super-PRED
via Super-PRED |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 |
780 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.53% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.28% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.43% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.57% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.03% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.74% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.04% | 97.64% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.12% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.46% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.47% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.46% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.19% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101788263 |
| LOTUS | LTS0043721 |
| wikiData | Q105382033 |