(2R)-2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
| Internal ID | 6a7fa69d-1ba0-4431-ab1d-81d81243dfb5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2R)-2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)C(CO)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)[C@@H](CO)O |
| InChI | InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,12-13,15H,5H2,1-2H3/t7-/m1/s1 |
| InChI Key | QJWLBLCJYZLCLM-SSDOTTSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O6 |
| Molecular Weight | 242.22 g/mol |
| Exact Mass | 242.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.4946 | 49.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8608 | 86.08% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | - | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7562 | 75.62% |
| CYP3A4 inhibition | - | 0.8492 | 84.92% |
| CYP2C9 inhibition | - | 0.9632 | 96.32% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.6137 | 61.37% |
| CYP2C8 inhibition | - | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.9396 | 93.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7536 | 75.36% |
| Eye corrosion | - | 0.9520 | 95.20% |
| Eye irritation | + | 0.7878 | 78.78% |
| Skin irritation | - | 0.6271 | 62.71% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8602 | 86.02% |
| Micronuclear | - | 0.6127 | 61.27% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5694 | 56.94% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8722 | 87.22% |
| Acute Oral Toxicity (c) | III | 0.7864 | 78.64% |
| Estrogen receptor binding | + | 0.5838 | 58.38% |
| Androgen receptor binding | - | 0.6338 | 63.38% |
| Thyroid receptor binding | - | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | - | 0.6880 | 68.80% |
| Aromatase binding | - | 0.7327 | 73.27% |
| PPAR gamma | - | 0.8016 | 80.16% |
| Honey bee toxicity | - | 0.9483 | 94.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8233 | 82.33% |
| Fish aquatic toxicity | - | 0.5395 | 53.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.46% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.05% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.98% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.63% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.07% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.30% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86311182 |
| NPASS | NPC68533 |
| LOTUS | LTS0228725 |
| wikiData | Q105222938 |