5-(2-Hydroxy-4-methylphenyl)-5-methyloxolan-2-one
| Internal ID | 54bac0b3-e7e5-417c-a6bc-ce35fb991ed2 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | 5-(2-hydroxy-4-methylphenyl)-5-methyloxolan-2-one |
| SMILES (Canonical) | CC1=CC(=C(C=C1)C2(CCC(=O)O2)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C=C1)C2(CCC(=O)O2)C)O |
| InChI | InChI=1S/C12H14O3/c1-8-3-4-9(10(13)7-8)12(2)6-5-11(14)15-12/h3-4,7,13H,5-6H2,1-2H3 |
| InChI Key | HNFTTYIOFJPHQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7915 | 79.15% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8675 | 86.75% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.9467 | 94.67% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| CYP3A4 inhibition | - | 0.7404 | 74.04% |
| CYP2C9 inhibition | - | 0.6171 | 61.71% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.5818 | 58.18% |
| CYP2C8 inhibition | - | 0.8868 | 88.68% |
| CYP inhibitory promiscuity | - | 0.7928 | 79.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.9238 | 92.38% |
| Skin irritation | + | 0.5228 | 52.28% |
| Skin corrosion | - | 0.7515 | 75.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6665 | 66.65% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.7688 | 76.88% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | III | 0.4763 | 47.63% |
| Estrogen receptor binding | - | 0.6774 | 67.74% |
| Androgen receptor binding | - | 0.6062 | 60.62% |
| Thyroid receptor binding | - | 0.8020 | 80.20% |
| Glucocorticoid receptor binding | - | 0.8258 | 82.58% |
| Aromatase binding | - | 0.5709 | 57.09% |
| PPAR gamma | - | 0.8260 | 82.60% |
| Honey bee toxicity | - | 0.9748 | 97.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 98.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.56% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.47% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.58% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.51% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.53% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.68% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.08% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 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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| There are no matching plants. |
| PubChem | 163063625 |
| LOTUS | LTS0100621 |
| wikiData | Q104168023 |