2,6-Piperidinedione, 4-(2-(2-hydroxy-3-(hydroxymethyl)-5-methylphenyl)-2-oxoethyl)-
| Internal ID | c39578ba-456b-4013-910d-57098c6e9876 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]piperidine-2,6-dione |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)C(=O)CC2CC(=O)NC(=O)C2)O)CO |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)C(=O)CC2CC(=O)NC(=O)C2)O)CO |
| InChI | InChI=1S/C15H17NO5/c1-8-2-10(7-17)15(21)11(3-8)12(18)4-9-5-13(19)16-14(20)6-9/h2-3,9,17,21H,4-7H2,1H3,(H,16,19,20) |
| InChI Key | LCUSCMFPERKRCU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H17NO5 |
| Molecular Weight | 291.30 g/mol |
| Exact Mass | 291.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 145066-21-3 |
| AH-135Y |
| NSC658411 |
| 2,6-Piperidinedione, 4-(2-(2-hydroxy-3-(hydroxymethyl)-5-methylphenyl)-2-oxoethyl)- |
| DTXSID00162874 |
| AKOS040750206 |
| NSC-658411 |
| 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]piperidine-2,6-dione |
| NCGC00380910-01 |
| NCGC00380910-01_C15H17NO5_2,6-Piperidinedione, 4-[2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-2-oxoethyl]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9380 | 93.80% |
| Caco-2 | - | 0.6304 | 63.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6898 | 68.98% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5960 | 59.60% |
| P-glycoprotein inhibitior | - | 0.9658 | 96.58% |
| P-glycoprotein substrate | - | 0.7895 | 78.95% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | + | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.8447 | 84.47% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.8839 | 88.39% |
| CYP1A2 inhibition | - | 0.8495 | 84.95% |
| CYP2C8 inhibition | - | 0.8019 | 80.19% |
| CYP inhibitory promiscuity | - | 0.8851 | 88.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5152 | 51.52% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5772 | 57.72% |
| skin sensitisation | - | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7843 | 78.43% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | - | 0.5787 | 57.87% |
| Androgen receptor binding | + | 0.5590 | 55.90% |
| Thyroid receptor binding | - | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | - | 0.4721 | 47.21% |
| Aromatase binding | - | 0.7374 | 73.74% |
| PPAR gamma | + | 0.7941 | 79.41% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7743 | 77.43% |
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 | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.24% | 89.34% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.99% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.25% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.68% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.54% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.45% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.37% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.29% | 91.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.79% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.96% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.88% | 97.63% |
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 | 126851 |
| LOTUS | LTS0251879 |
| wikiData | Q83031633 |