[2-(2,4-Dihydroxy-6-methylbenzoyl)oxy-3,4-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 306dad01-de5f-485f-a81a-0e645a023dec |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [2-(2,4-dihydroxy-6-methylbenzoyl)oxy-3,4-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OCC(C(CO)O)OC(=O)C2=C(C=C(C=C2C)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OCC(C(CO)O)OC(=O)C2=C(C=C(C=C2C)O)O)O)O |
| InChI | InChI=1S/C20H22O10/c1-9-3-11(22)5-13(24)17(9)19(27)29-8-16(15(26)7-21)30-20(28)18-10(2)4-12(23)6-14(18)25/h3-6,15-16,21-26H,7-8H2,1-2H3 |
| InChI Key | FWCNZANYLMJPNO-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 [2-(2,4-Dihydroxy-6-methylbenzoyl)oxy-3,4-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-24-dihydroxy-6-methylbenzoyloxy-34-dihydroxybutyl-24-dihydroxy-6-methylbenzoate.jpg "2D Structure of [2-(2,4-Dihydroxy-6-methylbenzoyl)oxy-3,4-dihydroxybutyl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6801 | 68.01% |
| Caco-2 | - | 0.6808 | 68.08% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.9437 | 94.37% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7100 | 71.00% |
| P-glycoprotein inhibitior | - | 0.5661 | 56.61% |
| P-glycoprotein substrate | - | 0.8883 | 88.83% |
| CYP3A4 substrate | + | 0.5219 | 52.19% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.7585 | 75.85% |
| CYP2C9 inhibition | - | 0.8395 | 83.95% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.5503 | 55.03% |
| CYP2C8 inhibition | - | 0.7128 | 71.28% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8332 | 83.32% |
| Carcinogenicity (trinary) | Non-required | 0.7560 | 75.60% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.7086 | 70.86% |
| Skin irritation | - | 0.8703 | 87.03% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7800 | 78.00% |
| Micronuclear | - | 0.5425 | 54.25% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.8197 | 81.97% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7403 | 74.03% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | + | 0.8755 | 87.55% |
| Androgen receptor binding | + | 0.6345 | 63.45% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.5840 | 58.40% |
| Aromatase binding | - | 0.5693 | 56.93% |
| PPAR gamma | - | 0.5214 | 52.14% |
| Honey bee toxicity | - | 0.8889 | 88.89% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 | 96.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.92% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.36% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.20% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.73% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.73% | 96.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.47% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.84% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.14% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.24% | 93.65% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.62% | 97.21% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.26% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.19% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.58% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815184 |
| LOTUS | LTS0094412 |
| wikiData | Q104166840 |