[3,4-Bis[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutyl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 740da1b4-d4d5-4583-ab67-06af941aa9c8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [3,4-bis[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OCC(C(COC(=O)C2=C(C=C(C=C2C)O)O)OC(=O)C3=C(C=C(C=C3C)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OCC(C(COC(=O)C2=C(C=C(C=C2C)O)O)OC(=O)C3=C(C=C(C=C3C)O)O)O)O)O |
| InChI | InChI=1S/C28H28O13/c1-12-4-15(29)7-18(32)23(12)26(36)39-10-21(35)22(41-28(38)25-14(3)6-17(31)9-20(25)34)11-40-27(37)24-13(2)5-16(30)8-19(24)33/h4-9,21-22,29-35H,10-11H2,1-3H3 |
| InChI Key | ORDILPIXIUWRFL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O13 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3,4-Bis[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutyl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/34-bis24-dihydroxy-6-methylbenzoyloxy-2-hydroxybutyl-24-dihydroxy-6-methylbenzoate.jpg "2D Structure of [3,4-Bis[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutyl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9132 | 91.32% |
| Caco-2 | - | 0.8083 | 80.83% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8209 | 82.09% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | - | 0.2212 | 22.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | + | 0.5097 | 50.97% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.8503 | 85.03% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.6631 | 66.31% |
| CYP2C8 inhibition | - | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | - | 0.8717 | 87.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8432 | 84.32% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8492 | 84.92% |
| Skin irritation | - | 0.9040 | 90.40% |
| Skin corrosion | - | 0.9717 | 97.17% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8650 | 86.50% |
| Micronuclear | + | 0.5208 | 52.08% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.7990 | 79.90% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7396 | 73.96% |
| Acute Oral Toxicity (c) | III | 0.7891 | 78.91% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.6139 | 61.39% |
| Thyroid receptor binding | + | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | - | 0.5458 | 54.58% |
| PPAR gamma | + | 0.6127 | 61.27% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5053 | 50.53% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 | 96.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.92% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.30% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.96% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.39% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.55% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.65% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.39% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815182 |
| LOTUS | LTS0100313 |
| wikiData | Q104193656 |