Methyl 1-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
| Internal ID | e34d5887-9de9-4fe2-bfaf-48a6d01da165 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles > Diphenylpyrroles |
| IUPAC Name | methyl 1-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H23NO7/c1-34-20-11-12-21(23(31)13-20)24(32)15-28-14-22(16-3-7-18(29)8-4-16)25(26(28)27(33)35-2)17-5-9-19(30)10-6-17/h3-14,29-31H,15H2,1-2H3 |
| InChI Key | VBKKRZLKAMZNRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H23NO7 |
| Molecular Weight | 473.50 g/mol |
| Exact Mass | 473.14745207 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1-2-2-hydroxy-4-methoxyphenyl-2-oxoethyl-34-bis4-hydroxyphenylpyrrole-2-carboxylate.jpg "2D Structure of Methyl 1-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6805 | 68.05% |
| Caco-2 | - | 0.7102 | 71.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8145 | 81.45% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.7275 | 72.75% |
| P-glycoprotein substrate | - | 0.6064 | 60.64% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.7377 | 73.77% |
| CYP2C19 inhibition | - | 0.5508 | 55.08% |
| CYP2D6 inhibition | - | 0.7848 | 78.48% |
| CYP1A2 inhibition | - | 0.7347 | 73.47% |
| CYP2C8 inhibition | + | 0.8520 | 85.20% |
| CYP inhibitory promiscuity | + | 0.6864 | 68.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4899 | 48.99% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8346 | 83.46% |
| Skin irritation | - | 0.8611 | 86.11% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6713 | 67.13% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9358 | 93.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7325 | 73.25% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.8945 | 89.45% |
| Androgen receptor binding | + | 0.8572 | 85.72% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.8894 | 88.94% |
| Aromatase binding | + | 0.5446 | 54.46% |
| PPAR gamma | + | 0.8595 | 85.95% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8325 | 83.25% |
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 | 98.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.08% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.04% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.65% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.40% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.90% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.71% | 91.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.08% | 91.71% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 86.07% | 97.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.91% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.91% | 87.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23428242 |
| LOTUS | LTS0200856 |
| wikiData | Q105283307 |