(3,5-Dihydroxy-2-methoxycarbonyl-4-methylphenyl)methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
| Internal ID | f7f88853-1ae0-4acd-b639-3aecdea93245 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (3,5-dihydroxy-2-methoxycarbonyl-4-methylphenyl)methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O9/c1-8-4-13(22)11(6-20)17(24)14(8)19(26)28-7-10-5-12(21)9(2)16(23)15(10)18(25)27-3/h4-6,21-24H,7H2,1-3H3 |
| InChI Key | FHELLTXVIACUDU-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 | 3.50 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8570 | 85.70% |
| Caco-2 | + | 0.5216 | 52.16% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8888 | 88.88% |
| OATP2B1 inhibitior | - | 0.5710 | 57.10% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | - | 0.3034 | 30.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6782 | 67.82% |
| P-glycoprotein inhibitior | - | 0.8076 | 80.76% |
| P-glycoprotein substrate | - | 0.7550 | 75.50% |
| CYP3A4 substrate | + | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.7392 | 73.92% |
| CYP2C9 inhibition | + | 0.5271 | 52.71% |
| CYP2C19 inhibition | - | 0.5383 | 53.83% |
| CYP2D6 inhibition | - | 0.8013 | 80.13% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.6051 | 60.51% |
| CYP inhibitory promiscuity | + | 0.5369 | 53.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7824 | 78.24% |
| Carcinogenicity (trinary) | Non-required | 0.7802 | 78.02% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.5357 | 53.57% |
| Skin irritation | - | 0.8685 | 86.85% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3958 | 39.58% |
| Micronuclear | + | 0.5374 | 53.74% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.6096 | 60.96% |
| Estrogen receptor binding | + | 0.8932 | 89.32% |
| Androgen receptor binding | + | 0.7287 | 72.87% |
| Thyroid receptor binding | - | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.6069 | 60.69% |
| Aromatase binding | - | 0.5092 | 50.92% |
| PPAR gamma | - | 0.5318 | 53.18% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 97.91% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.23% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.75% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.07% | 96.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.87% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.64% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.35% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13963329 |
| LOTUS | LTS0140381 |
| wikiData | Q104995217 |