[4-(2,4-Dihydroxy-6-methylbenzoyl)oxy-2,3-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 29cd27fc-433b-4f25-9bc9-18152fcffa94 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2,3-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OCC(C(COC(=O)C2=C(C=C(C=C2C)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OCC(C(COC(=O)C2=C(C=C(C=C2C)O)O)O)O)O)O |
| InChI | InChI=1S/C20H22O10/c1-9-3-11(21)5-13(23)17(9)19(27)29-7-15(25)16(26)8-30-20(28)18-10(2)4-12(22)6-14(18)24/h3-6,15-16,21-26H,7-8H2,1-2H3 |
| InChI Key | PMCZCBBEXYZDFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O10 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [4-(2,4-Dihydroxy-6-methylbenzoyl)oxy-2,3-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4-24-dihydroxy-6-methylbenzoyloxy-23-dihydroxybutyl-24-dihydroxy-6-methylbenzoate.jpg "2D Structure of [4-(2,4-Dihydroxy-6-methylbenzoyl)oxy-2,3-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8398 | 83.98% |
| Caco-2 | - | 0.7788 | 77.88% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8396 | 83.96% |
| OATP2B1 inhibitior | - | 0.5695 | 56.95% |
| OATP1B1 inhibitior | + | 0.9507 | 95.07% |
| OATP1B3 inhibitior | + | 0.8677 | 86.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7138 | 71.38% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.5688 | 56.88% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8533 | 85.33% |
| CYP2C9 inhibition | - | 0.7944 | 79.44% |
| CYP2C19 inhibition | - | 0.8787 | 87.87% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.5684 | 56.84% |
| CYP2C8 inhibition | - | 0.7691 | 76.91% |
| CYP inhibitory promiscuity | - | 0.9313 | 93.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8432 | 84.32% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.7525 | 75.25% |
| Skin irritation | - | 0.8822 | 88.22% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4425 | 44.25% |
| Micronuclear | + | 0.5549 | 55.49% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7501 | 75.01% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7133 | 71.33% |
| Acute Oral Toxicity (c) | III | 0.8037 | 80.37% |
| Estrogen receptor binding | + | 0.8129 | 81.29% |
| Androgen receptor binding | + | 0.6030 | 60.30% |
| Thyroid receptor binding | - | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.5595 | 55.95% |
| PPAR gamma | - | 0.5403 | 54.03% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 | 95.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.73% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.65% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.44% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.98% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.00% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 82.21% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.24% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.19% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.94% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162835028 |
| LOTUS | LTS0257721 |
| wikiData | Q104195013 |