Dysideaproline E
| Internal ID | 123698ec-adf7-4a58-999a-e62685e01406 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | 4,4-dichloro-N,3-dimethyl-N-[4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]butanamide |
| SMILES (Canonical) | CC(C)CC(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)CC(C)C(Cl)Cl |
| SMILES (Isomeric) | CC(C)CC(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)CC(C)C(Cl)Cl |
| InChI | InChI=1S/C19H29Cl2N3O2S/c1-12(2)10-15(23(4)16(25)11-13(3)17(20)21)19(26)24-8-5-6-14(24)18-22-7-9-27-18/h7,9,12-15,17H,5-6,8,10-11H2,1-4H3 |
| InChI Key | ANUFTPMAINMTEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H29Cl2N3O2S |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 433.1357537 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| DTXSID601046471 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5855 | 58.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein inhibitior | - | 0.4752 | 47.52% |
| P-glycoprotein substrate | + | 0.6348 | 63.48% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.8621 | 86.21% |
| CYP2C9 inhibition | - | 0.5901 | 59.01% |
| CYP2C19 inhibition | + | 0.6954 | 69.54% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.6539 | 65.39% |
| CYP2C8 inhibition | - | 0.7653 | 76.53% |
| CYP inhibitory promiscuity | - | 0.5437 | 54.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6518 | 65.18% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.9834 | 98.34% |
| Skin irritation | - | 0.7479 | 74.79% |
| Skin corrosion | - | 0.8397 | 83.97% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.6647 | 66.47% |
| Estrogen receptor binding | + | 0.5303 | 53.03% |
| Androgen receptor binding | + | 0.6200 | 62.00% |
| Thyroid receptor binding | + | 0.5995 | 59.95% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | - | 0.6099 | 60.99% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8692 | 86.92% |
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 | 98.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.81% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.54% | 90.71% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.17% | 94.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.11% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.70% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.25% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.94% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.23% | 90.08% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.18% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.10% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.88% | 96.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.58% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.55% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.39% | 89.34% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.00% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11015585 |
| LOTUS | LTS0123442 |
| wikiData | Q104246475 |