4,6-Dehydro-1,2,4,5-tetrahydro-2,5-dioxopilocarpin
| Internal ID | c1626eae-f19d-4df8-82f8-4dacf9062650 |
| Taxonomy | Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins |
| IUPAC Name | (5E)-5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methylidene]-1-methylimidazolidine-2,4-dione |
| SMILES (Canonical) | CCC1C(COC1=O)C=C2C(=O)NC(=O)N2C |
| SMILES (Isomeric) | CC[C@H]1[C@H](COC1=O)/C=C/2\C(=O)NC(=O)N2C |
| InChI | InChI=1S/C11H14N2O4/c1-3-7-6(5-17-10(7)15)4-8-9(14)12-11(16)13(8)2/h4,6-7H,3,5H2,1-2H3,(H,12,14,16)/b8-4+/t6-,7-/m0/s1 |
| InChI Key | MIIPHTPXCTWLLA-PMEPWMBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14N2O4 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | + | 0.7433 | 74.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4583 | 45.83% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9207 | 92.07% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein substrate | - | 0.6531 | 65.31% |
| CYP3A4 substrate | - | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.6775 | 67.75% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.7011 | 70.11% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.6596 | 65.96% |
| CYP2C8 inhibition | - | 0.9562 | 95.62% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5228 | 52.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7573 | 75.73% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.8423 | 84.23% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | - | 0.5970 | 59.70% |
| Androgen receptor binding | - | 0.5492 | 54.92% |
| Thyroid receptor binding | - | 0.7018 | 70.18% |
| Glucocorticoid receptor binding | - | 0.6561 | 65.61% |
| Aromatase binding | - | 0.6391 | 63.91% |
| PPAR gamma | - | 0.7547 | 75.47% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8937 | 89.37% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.40% | 89.63% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.00% | 98.59% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.23% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.97% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.94% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.70% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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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| PubChem | 11499651 |
| NPASS | NPC143448 |
| LOTUS | LTS0072586 |
| wikiData | Q105164840 |