3-(1-Hydroxy-4-methyldeca-2,4,6,8-tetraenylidene)pyrrolidine-2,4-dione
| Internal ID | 82446e18-49df-48e3-b033-b737fe9c0679 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 3-(1-hydroxy-4-methyldeca-2,4,6,8-tetraenylidene)pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17NO3/c1-3-4-5-6-7-11(2)8-9-12(17)14-13(18)10-16-15(14)19/h3-9,17H,10H2,1-2H3,(H,16,19) |
| InChI Key | JJFGJQNWIJPCAN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.30 g/mol |
| Exact Mass | 259.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | + | 0.7152 | 71.52% |
| Blood Brain Barrier | + | 0.5871 | 58.71% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8013 | 80.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4500 | 45.00% |
| P-glycoprotein inhibitior | - | 0.9351 | 93.51% |
| P-glycoprotein substrate | - | 0.8278 | 82.78% |
| CYP3A4 substrate | - | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.9943 | 99.43% |
| CYP2C9 inhibition | - | 0.8857 | 88.57% |
| CYP2C19 inhibition | - | 0.8927 | 89.27% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8437 | 84.37% |
| CYP2C8 inhibition | - | 0.9205 | 92.05% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.5902 | 59.02% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.7962 | 79.62% |
| Skin irritation | - | 0.7756 | 77.56% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.5091 | 50.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5363 | 53.63% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5057 | 50.57% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5856 | 58.56% |
| Acute Oral Toxicity (c) | III | 0.4885 | 48.85% |
| Estrogen receptor binding | + | 0.5392 | 53.92% |
| Androgen receptor binding | - | 0.5388 | 53.88% |
| Thyroid receptor binding | + | 0.5134 | 51.34% |
| Glucocorticoid receptor binding | - | 0.6196 | 61.96% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | + | 0.6661 | 66.61% |
| Honey bee toxicity | - | 0.9105 | 91.05% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9230 | 92.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.53% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.79% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.97% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.40% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.17% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
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 | 76169900 |
| LOTUS | LTS0073320 |
| wikiData | Q105129618 |