2-(2-Acetyl-3,5-dihydroxy-4-methoxyphenyl)acetic acid
| Internal ID | 7f8217a3-7afd-4784-a07d-46d8aac9fac8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-(2-acetyl-3,5-dihydroxy-4-methoxyphenyl)acetic acid |
| SMILES (Canonical) | CC(=O)C1=C(C(=C(C=C1CC(=O)O)O)OC)O |
| SMILES (Isomeric) | CC(=O)C1=C(C(=C(C=C1CC(=O)O)O)OC)O |
| InChI | InChI=1S/C11H12O6/c1-5(12)9-6(4-8(14)15)3-7(13)11(17-2)10(9)16/h3,13,16H,4H2,1-2H3,(H,14,15) |
| InChI Key | QSWOSJNPHIHNIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O6 |
| Molecular Weight | 240.21 g/mol |
| Exact Mass | 240.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CURVULIC ACID |
| 2-Acetyl-3,5-dihydroxy-4-methoxybenzeneacetic acid |
| orb3024323 |
| HY-N14117 |
| TN10598 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7740 | 77.40% |
| Caco-2 | + | 0.6496 | 64.96% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7101 | 71.01% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | - | 0.9384 | 93.84% |
| P-glycoprotein substrate | - | 0.9472 | 94.72% |
| CYP3A4 substrate | - | 0.6288 | 62.88% |
| CYP2C9 substrate | + | 0.5754 | 57.54% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.8386 | 83.86% |
| CYP2C9 inhibition | - | 0.8201 | 82.01% |
| CYP2C19 inhibition | - | 0.8425 | 84.25% |
| CYP2D6 inhibition | - | 0.8192 | 81.92% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | - | 0.7886 | 78.86% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.7713 | 77.13% |
| Eye corrosion | - | 0.9518 | 95.18% |
| Eye irritation | + | 0.9491 | 94.91% |
| Skin irritation | - | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6778 | 67.78% |
| Micronuclear | + | 0.5435 | 54.35% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7671 | 76.71% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.7340 | 73.40% |
| Thyroid receptor binding | - | 0.7712 | 77.12% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8610 | 86.10% |
| PPAR gamma | - | 0.8366 | 83.66% |
| Honey bee toxicity | - | 0.9422 | 94.22% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8099 | 80.99% |
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 | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.96% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.60% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.47% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.52% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.24% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10060186 |
| LOTUS | LTS0227432 |
| wikiData | Q105227468 |