methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-methylprop-1-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
| Internal ID | 84031493-6b60-4472-8323-8b0345491aaa |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-methylprop-1-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CC(=CC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C |
| SMILES (Isomeric) | CC(=CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C |
| InChI | InChI=1S/C23H22O7/c1-13(2)10-16-11-14(4-9-18(16)25)12-23(22(28)29-3)19(20(26)21(27)30-23)15-5-7-17(24)8-6-15/h4-11,24-26H,12H2,1-3H3/t23-/m1/s1 |
| InChI Key | SGIGWFGUUMVHJH-HSZRJFAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H22O7 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-methylprop-1-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f5bd1100-8183-11ee-bd99-699da669251c.jpg "2D Structure of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(2-methylprop-1-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.5775 | 57.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.8051 | 80.51% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9137 | 91.37% |
| P-glycoprotein inhibitior | - | 0.4838 | 48.38% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.5377 | 53.77% |
| CYP2C9 inhibition | + | 0.7686 | 76.86% |
| CYP2C19 inhibition | + | 0.7783 | 77.83% |
| CYP2D6 inhibition | - | 0.8574 | 85.74% |
| CYP1A2 inhibition | - | 0.6552 | 65.52% |
| CYP2C8 inhibition | + | 0.8067 | 80.67% |
| CYP inhibitory promiscuity | + | 0.8552 | 85.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9182 | 91.82% |
| Carcinogenicity (trinary) | Danger | 0.4859 | 48.59% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.7774 | 77.74% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5865 | 58.65% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.7621 | 76.21% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6029 | 60.29% |
| Acute Oral Toxicity (c) | III | 0.4509 | 45.09% |
| Estrogen receptor binding | + | 0.8831 | 88.31% |
| Androgen receptor binding | + | 0.8072 | 80.72% |
| Thyroid receptor binding | + | 0.6128 | 61.28% |
| Glucocorticoid receptor binding | + | 0.7993 | 79.93% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.7858 | 78.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.29% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.86% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.81% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.62% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.32% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.56% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.94% | 92.29% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.94% | 97.28% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.38% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.14% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.97% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162926270 |
| LOTUS | LTS0121034 |
| wikiData | Q105252340 |