2-(2,4-Dihydroxy-6-methylbenzoyl)oxy-4-hydroxy-6-methylbenzoic acid
| Internal ID | 3f79db8e-619d-46b1-b3d8-8b17d7c50210 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-(2,4-dihydroxy-6-methylbenzoyl)oxy-4-hydroxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O7/c1-7-3-9(17)5-11(19)13(7)16(22)23-12-6-10(18)4-8(2)14(12)15(20)21/h3-6,17-19H,1-2H3,(H,20,21) |
| InChI Key | DANZDSKFOPOJCC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H14O7 |
| Molecular Weight | 318.28 g/mol |
| Exact Mass | 318.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL4097747 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | + | 0.6108 | 61.08% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9053 | 90.53% |
| OATP2B1 inhibitior | - | 0.5591 | 55.91% |
| OATP1B1 inhibitior | + | 0.9704 | 97.04% |
| OATP1B3 inhibitior | - | 0.2296 | 22.96% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8867 | 88.67% |
| P-glycoprotein inhibitior | - | 0.8758 | 87.58% |
| P-glycoprotein substrate | - | 0.9571 | 95.71% |
| CYP3A4 substrate | - | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.6130 | 61.30% |
| CYP2D6 substrate | - | 0.9089 | 90.89% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | + | 0.6786 | 67.86% |
| CYP2C19 inhibition | - | 0.7626 | 76.26% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.6485 | 64.85% |
| CYP2C8 inhibition | + | 0.4917 | 49.17% |
| CYP inhibitory promiscuity | - | 0.6513 | 65.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7456 | 74.56% |
| Carcinogenicity (trinary) | Non-required | 0.7688 | 76.88% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.9548 | 95.48% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.8862 | 88.62% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6894 | 68.94% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5417 | 54.17% |
| Acute Oral Toxicity (c) | III | 0.6121 | 61.21% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.5999 | 59.99% |
| Thyroid receptor binding | - | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | + | 0.6305 | 63.05% |
| Aromatase binding | + | 0.6003 | 60.03% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 94.13% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.61% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.82% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.69% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.47% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.22% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 67204387 |
| LOTUS | LTS0115456 |
| wikiData | Q104973766 |