Dysideaproline B
| Internal ID | cb3feff7-e5c1-4cc2-8c14-387fd547c54f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3 |
| InChI Key | HDSPSTLDRVPLIV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H29Cl4N3O2S |
| Molecular Weight | 517.30 g/mol |
| Exact Mass | 517.070509 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| DTXSID301335144 |
| 4,4-Dichloro-N-{5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-N,3-dimethylbutanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | - | 0.6342 | 63.42% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5330 | 53.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7383 | 73.83% |
| P-glycoprotein inhibitior | - | 0.4312 | 43.12% |
| P-glycoprotein substrate | + | 0.6173 | 61.73% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.6384 | 63.84% |
| CYP2C19 inhibition | + | 0.6381 | 63.81% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.6377 | 63.77% |
| CYP2C8 inhibition | - | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6273 | 62.73% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.8716 | 87.16% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4688 | 46.88% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4831 | 48.31% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | - | 0.5101 | 51.01% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.5850 | 58.50% |
| Aromatase binding | - | 0.5654 | 56.54% |
| PPAR gamma | - | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8664 | 86.64% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.80% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.37% | 89.34% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.85% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.68% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.10% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.08% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.89% | 97.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.41% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.06% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.50% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.56% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.00% | 96.67% |
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 | 10874983 |
| LOTUS | LTS0190132 |
| wikiData | Q104246469 |