3-(4-Hydroxyphenyl)-4-(2-methylpropyl)oxolane-2,5-dione
| Internal ID | 05a2141a-fd65-4426-a8da-6e1524efc11a |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-(4-hydroxyphenyl)-4-(2-methylpropyl)oxolane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-8(2)7-11-12(14(17)18-13(11)16)9-3-5-10(15)6-4-9/h3-6,8,11-12,15H,7H2,1-2H3 |
| InChI Key | KZLFRVFXQHOHPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.6479 | 64.79% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8492 | 84.92% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8138 | 81.38% |
| P-glycoprotein inhibitior | - | 0.9449 | 94.49% |
| P-glycoprotein substrate | - | 0.8844 | 88.44% |
| CYP3A4 substrate | - | 0.5920 | 59.20% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.5959 | 59.59% |
| CYP2C19 inhibition | - | 0.7861 | 78.61% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.7380 | 73.80% |
| CYP inhibitory promiscuity | - | 0.7975 | 79.75% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7854 | 78.54% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9366 | 93.66% |
| Eye irritation | - | 0.6550 | 65.50% |
| Skin irritation | - | 0.6712 | 67.12% |
| Skin corrosion | - | 0.8776 | 87.76% |
| Ames mutagenesis | - | 0.7091 | 70.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7716 | 77.16% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.7609 | 76.09% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5638 | 56.38% |
| Acute Oral Toxicity (c) | III | 0.6037 | 60.37% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | + | 0.8345 | 83.45% |
| Thyroid receptor binding | - | 0.7202 | 72.02% |
| Glucocorticoid receptor binding | - | 0.7583 | 75.83% |
| Aromatase binding | - | 0.6309 | 63.09% |
| PPAR gamma | - | 0.6258 | 62.58% |
| Honey bee toxicity | - | 0.9437 | 94.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.09% | 85.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.44% | 89.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.72% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.40% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.04% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.50% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.67% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.47% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87248684 |
| LOTUS | LTS0006213 |
| wikiData | Q104170726 |