Methyl 1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate
| Internal ID | fff1f52b-4a1c-42f1-af53-ad2edb6e606b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | methyl 1,3-dihydroxy-2,5-bis(4-hydroxyphenyl)-5-methoxy-4-oxocyclopent-2-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O8/c1-27-18(25)19(26)15(11-3-7-13(21)8-4-11)16(23)17(24)20(19,28-2)12-5-9-14(22)10-6-12/h3-10,21-23,26H,1-2H3 |
| InChI Key | ZGRDFECVAARAPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | - | 0.5663 | 56.63% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8320 | 83.20% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.8745 | 87.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | + | 0.8762 | 87.62% |
| P-glycoprotein inhibitior | - | 0.6390 | 63.90% |
| P-glycoprotein substrate | - | 0.7954 | 79.54% |
| CYP3A4 substrate | + | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.8524 | 85.24% |
| CYP2C9 inhibition | + | 0.5804 | 58.04% |
| CYP2C19 inhibition | - | 0.5656 | 56.56% |
| CYP2D6 inhibition | - | 0.9166 | 91.66% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | + | 0.5309 | 53.09% |
| CYP inhibitory promiscuity | + | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7815 | 78.15% |
| Carcinogenicity (trinary) | Danger | 0.4680 | 46.80% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.6208 | 62.08% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6544 | 65.44% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6244 | 62.44% |
| skin sensitisation | - | 0.7553 | 75.53% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5935 | 59.35% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | + | 0.8720 | 87.20% |
| Androgen receptor binding | + | 0.7989 | 79.89% |
| Thyroid receptor binding | + | 0.7544 | 75.44% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.6459 | 64.59% |
| PPAR gamma | + | 0.7280 | 72.80% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.76% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.93% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.97% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.13% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.86% | 94.33% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.80% | 97.53% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.19% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71495601 |
| LOTUS | LTS0054543 |
| wikiData | Q104202386 |