Methyl 5-(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2,4-dihydroxy-3,6-dimethylbenzoate
| Internal ID | b49279d7-2032-4b7e-9c91-aa09e5510ea9 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 5-(3-formyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2,4-dihydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O9/c1-7-5-11(21)10(6-20)16(24)12(7)19(26)28-17-8(2)13(18(25)27-4)14(22)9(3)15(17)23/h5-6,21-24H,1-4H3 |
| InChI Key | LUKUPNOVEBXNDF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O9 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9159 | 91.59% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 0.5665 | 56.65% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | - | 0.5745 | 57.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7086 | 70.86% |
| P-glycoprotein inhibitior | - | 0.7886 | 78.86% |
| P-glycoprotein substrate | - | 0.8209 | 82.09% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.8570 | 85.70% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | - | 0.7072 | 70.72% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7666 | 76.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7608 | 76.08% |
| Carcinogenicity (trinary) | Non-required | 0.6965 | 69.65% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | + | 0.5865 | 58.65% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9261 | 92.61% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | II | 0.4286 | 42.86% |
| Estrogen receptor binding | + | 0.8409 | 84.09% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | - | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.5580 | 55.80% |
| Aromatase binding | - | 0.5631 | 56.31% |
| PPAR gamma | - | 0.5266 | 52.66% |
| Honey bee toxicity | - | 0.8652 | 86.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 99.27% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.99% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.68% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 81.90% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.32% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.68% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162963941 |
| LOTUS | LTS0271891 |
| wikiData | Q105157518 |