[2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-[(2R)-2-methylbutanoyl]oxypropyl] (2R)-2-methylbutanoate
| Internal ID | 9e1e4b20-241a-4a21-a25a-17a9b24d6119 |
| Taxonomy | Benzenoids > Phenols > Cresols > Meta cresols |
| IUPAC Name | [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-[(2R)-2-methylbutanoyl]oxypropyl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC(COC(=O)C(C)CC)(C1=C(C=C(C=C1)C)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)OCC(COC(=O)[C@H](C)CC)(C1=C(C=C(C=C1)C)O)O |
| InChI | InChI=1S/C20H30O6/c1-6-14(4)18(22)25-11-20(24,12-26-19(23)15(5)7-2)16-9-8-13(3)10-17(16)21/h8-10,14-15,21,24H,6-7,11-12H2,1-5H3/t14-,15-/m1/s1 |
| InChI Key | ZJCVZNYWABUXAX-HUUCEWRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-[(2R)-2-methylbutanoyl]oxypropyl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-2-2-hydroxy-4-methylphenyl-3-2r-2-methylbutanoyloxypropyl-2r-2-methylbutanoate.jpg "2D Structure of [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-[(2R)-2-methylbutanoyl]oxypropyl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8993 | 89.93% |
| Caco-2 | + | 0.6923 | 69.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7169 | 71.69% |
| P-glycoprotein inhibitior | - | 0.6308 | 63.08% |
| P-glycoprotein substrate | - | 0.9304 | 93.04% |
| CYP3A4 substrate | - | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.7401 | 74.01% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.5943 | 59.43% |
| CYP2C8 inhibition | - | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6423 | 64.23% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.5500 | 55.00% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4355 | 43.55% |
| Micronuclear | - | 0.7434 | 74.34% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.6774 | 67.74% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5466 | 54.66% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8130 | 81.30% |
| Acute Oral Toxicity (c) | III | 0.6889 | 68.89% |
| Estrogen receptor binding | + | 0.7423 | 74.23% |
| Androgen receptor binding | + | 0.7218 | 72.18% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | - | 0.4889 | 48.89% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | + | 0.5210 | 52.10% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 96.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.12% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.52% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.31% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.83% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.47% | 93.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.36% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.16% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.02% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.72% | 92.68% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.14% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.87% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163025605 |
| LOTUS | LTS0040357 |
| wikiData | Q105377793 |