(4-Methoxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-[2-[4-hydroxy-3-(3-hydroxybutanoyloxy)butanoyl]oxypropyl]benzoate
| Internal ID | b9b66a5f-a9e4-430e-9ae2-a1fbab4e7bc1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (4-methoxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-[2-[4-hydroxy-3-(3-hydroxybutanoyloxy)butanoyl]oxypropyl]benzoate |
| SMILES (Canonical) | CC(CC1=C(C(=CC(=C1)O)O)C(=O)OC(C)CC(=O)OC)OC(=O)CC(CO)OC(=O)CC(C)O |
| SMILES (Isomeric) | CC(CC1=C(C(=CC(=C1)O)O)C(=O)OC(C)CC(=O)OC)OC(=O)CC(CO)OC(=O)CC(C)O |
| InChI | InChI=1S/C23H32O12/c1-12(25)5-20(29)35-17(11-24)10-21(30)33-13(2)6-15-8-16(26)9-18(27)22(15)23(31)34-14(3)7-19(28)32-4/h8-9,12-14,17,24-27H,5-7,10-11H2,1-4H3 |
| InChI Key | BOBKKUAIQVWZHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O12 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (4-Methoxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-[2-[4-hydroxy-3-(3-hydroxybutanoyloxy)butanoyl]oxypropyl]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ac64b810-85a2-11ee-826c-11fec1b0333b.jpg "2D Structure of (4-Methoxy-4-oxobutan-2-yl) 2,4-dihydroxy-6-[2-[4-hydroxy-3-(3-hydroxybutanoyloxy)butanoyl]oxypropyl]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9094 | 90.94% |
| Caco-2 | - | 0.7296 | 72.96% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7128 | 71.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.8702 | 87.02% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5891 | 58.91% |
| P-glycoprotein inhibitior | + | 0.6150 | 61.50% |
| P-glycoprotein substrate | - | 0.5806 | 58.06% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8565 | 85.65% |
| CYP3A4 inhibition | - | 0.6698 | 66.98% |
| CYP2C9 inhibition | - | 0.8466 | 84.66% |
| CYP2C19 inhibition | - | 0.9184 | 91.84% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.5865 | 58.65% |
| CYP2C8 inhibition | + | 0.5492 | 54.92% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7683 | 76.83% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.8197 | 81.97% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4392 | 43.92% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.7532 | 75.32% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.6151 | 61.51% |
| Estrogen receptor binding | + | 0.6826 | 68.26% |
| Androgen receptor binding | + | 0.7850 | 78.50% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.5902 | 59.02% |
| PPAR gamma | + | 0.5966 | 59.66% |
| Honey bee toxicity | - | 0.7469 | 74.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 97.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.34% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.26% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.41% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.05% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.59% | 99.15% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 84.49% | 97.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.07% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.80% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.53% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.27% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587357 |
| LOTUS | LTS0046249 |
| wikiData | Q77564198 |