(4-Formyl-3,5-dihydroxy-2-methoxycarbonylphenyl)methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
| Internal ID | 9b44b69f-f2db-4d4c-9672-2dd2301404da |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (4-formyl-3,5-dihydroxy-2-methoxycarbonylphenyl)methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O10/c1-8-3-12(22)10(5-20)16(24)14(8)19(27)29-7-9-4-13(23)11(6-21)17(25)15(9)18(26)28-2/h3-6,22-25H,7H2,1-2H3 |
| InChI Key | RGIUZEQCHUVBFB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O10 |
| Molecular Weight | 404.30 g/mol |
| Exact Mass | 404.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8530 | 85.30% |
| Caco-2 | - | 0.6095 | 60.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8987 | 89.87% |
| OATP2B1 inhibitior | + | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.8569 | 85.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6309 | 63.09% |
| P-glycoprotein inhibitior | - | 0.7048 | 70.48% |
| P-glycoprotein substrate | - | 0.8314 | 83.14% |
| CYP3A4 substrate | + | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.7461 | 74.61% |
| CYP2C9 inhibition | + | 0.6633 | 66.33% |
| CYP2C19 inhibition | + | 0.5205 | 52.05% |
| CYP2D6 inhibition | - | 0.7992 | 79.92% |
| CYP1A2 inhibition | - | 0.5060 | 50.60% |
| CYP2C8 inhibition | + | 0.5874 | 58.74% |
| CYP inhibitory promiscuity | + | 0.5543 | 55.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7924 | 79.24% |
| Carcinogenicity (trinary) | Non-required | 0.8042 | 80.42% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6184 | 61.84% |
| Skin irritation | - | 0.8339 | 83.39% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | + | 0.5633 | 56.33% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.8911 | 89.11% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | - | 0.6039 | 60.39% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | - | 0.5322 | 53.22% |
| PPAR gamma | - | 0.6050 | 60.50% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 97.88% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.31% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 83.50% | 90.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.87% | 90.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.23% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.74% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13963330 |
| LOTUS | LTS0241134 |
| wikiData | Q105235883 |