4-(2,4-Dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
| Internal ID | 704463cd-7646-44d7-9521-e5c5eca7c154 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O7/c1-7-4-10(6-12(19)13(7)16(21)22)24-17(23)14-8(2)5-11(18)9(3)15(14)20/h4-6,18-20H,1-3H3,(H,21,22) |
| InChI Key | ZZRJKVOZUKXTRP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | + | 0.7467 | 74.67% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5804 | 58.04% |
| P-glycoprotein inhibitior | - | 0.8685 | 86.85% |
| P-glycoprotein substrate | - | 0.9527 | 95.27% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.6130 | 61.30% |
| CYP2D6 substrate | - | 0.9089 | 90.89% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.5787 | 57.87% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6210 | 62.10% |
| CYP2C8 inhibition | - | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | - | 0.6703 | 67.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | + | 0.6386 | 63.86% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4266 | 42.66% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8691 | 86.91% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | - | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.6055 | 60.55% |
| Aromatase binding | + | 0.6403 | 64.03% |
| PPAR gamma | + | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.53% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 91.74% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.78% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.11% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.53% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.57% | 91.71% |
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 | 12223636 |
| LOTUS | LTS0205241 |
| wikiData | Q105387005 |