(R)-3-(3'-acetyl-2',6'-dihydroxy-5'-methylphenyl)-2-methylpropionic acid methyl ester
| Internal ID | 9cdacbb0-3a4e-42c3-98bb-59228157c71c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl (2R)-3-(3-acetyl-2,6-dihydroxy-5-methylphenyl)-2-methylpropanoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1O)CC(C)C(=O)OC)O)C(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)C[C@@H](C)C(=O)OC)O)C(=O)C |
| InChI | InChI=1S/C14H18O5/c1-7-5-10(9(3)15)13(17)11(12(7)16)6-8(2)14(18)19-4/h5,8,16-17H,6H2,1-4H3/t8-/m1/s1 |
| InChI Key | YMKRRWJKCZXDHU-MRVPVSSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9241 | 92.41% |
| Caco-2 | + | 0.6594 | 65.94% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8066 | 80.66% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.8171 | 81.71% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | - | 0.9000 | 90.00% |
| P-glycoprotein substrate | - | 0.8438 | 84.38% |
| CYP3A4 substrate | - | 0.5594 | 55.94% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9124 | 91.24% |
| CYP2C9 inhibition | - | 0.8712 | 87.12% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.7423 | 74.23% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7514 | 75.14% |
| Carcinogenicity (trinary) | Non-required | 0.7333 | 73.33% |
| Eye corrosion | - | 0.9441 | 94.41% |
| Eye irritation | - | 0.5248 | 52.48% |
| Skin irritation | - | 0.8181 | 81.81% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5715 | 57.15% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5247 | 52.47% |
| skin sensitisation | - | 0.7424 | 74.24% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7200 | 72.00% |
| Acute Oral Toxicity (c) | III | 0.4790 | 47.90% |
| Estrogen receptor binding | + | 0.6400 | 64.00% |
| Androgen receptor binding | - | 0.4856 | 48.56% |
| Thyroid receptor binding | - | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.6770 | 67.70% |
| Aromatase binding | - | 0.7601 | 76.01% |
| PPAR gamma | - | 0.5603 | 56.03% |
| Honey bee toxicity | - | 0.9171 | 91.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9773 | 97.73% |
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 | 96.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.62% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.26% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.83% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.27% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.91% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.65% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.76% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.29% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.68% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.04% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.73% | 96.95% |
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 | 139586859 |
| LOTUS | LTS0274270 |
| wikiData | Q77516236 |