Methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
| Internal ID | 091adffa-3395-415c-8b34-a115aafd5356 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CC(C)(CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OC)C3=CC(=C(C=C3)O)O)C(=O)OC)O)O |
| SMILES (Isomeric) | CC(C)(CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)OC)C3=CC(=C(C=C3)O)O)C(=O)OC)O)O |
| InChI | InChI=1S/C25H28O9/c1-24(2,31)10-9-15-11-14(5-7-17(15)26)13-25(23(30)33-4)20(21(32-3)22(29)34-25)16-6-8-18(27)19(28)12-16/h5-8,11-12,26-28,31H,9-10,13H2,1-4H3 |
| InChI Key | NSDJHLLIAIWRTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O9 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b88e5cc0-85a4-11ee-98b6-87a675b8e3e2.jpg "2D Structure of Methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | - | 0.6441 | 64.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7927 | 79.27% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.7899 | 78.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | + | 0.6712 | 67.12% |
| P-glycoprotein substrate | - | 0.6103 | 61.03% |
| CYP3A4 substrate | + | 0.6335 | 63.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.5418 | 54.18% |
| CYP2C9 inhibition | - | 0.5067 | 50.67% |
| CYP2C19 inhibition | - | 0.5214 | 52.14% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.5563 | 55.63% |
| CYP2C8 inhibition | + | 0.7677 | 76.77% |
| CYP inhibitory promiscuity | - | 0.7415 | 74.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5779 | 57.79% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7707 | 77.07% |
| Skin irritation | - | 0.7433 | 74.33% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7074 | 70.74% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8746 | 87.46% |
| Acute Oral Toxicity (c) | I | 0.3743 | 37.43% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.8211 | 82.11% |
| Thyroid receptor binding | + | 0.6639 | 66.39% |
| Glucocorticoid receptor binding | + | 0.8213 | 82.13% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6686 | 66.86% |
| Honey bee toxicity | - | 0.7777 | 77.77% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.01% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.04% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.66% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.58% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.13% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.65% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.63% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.43% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.90% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.03% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.91% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.88% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.39% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063943 |
| LOTUS | LTS0212412 |
| wikiData | Q104179960 |