(2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one
| Internal ID | b9fae1b7-eab6-4bbd-8f93-4799397044df |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O5/c1-13(2)3-5-16-11-14(4-10-18(16)24)12-19-20(21(25)22(26)27-19)15-6-8-17(23)9-7-15/h3-4,6-11,19,23-25H,5,12H2,1-2H3/t19-/m1/s1 |
| InChI Key | SDUGYQDMSWYSGN-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-4-hydroxy-2-4-hydroxy-3-3-methylbut-2-enylphenylmethyl-3-4-hydroxyphenyl-2h-furan-5-one.jpg "2D Structure of (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6315 | 63.15% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | + | 0.5620 | 56.20% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9003 | 90.03% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9246 | 92.46% |
| P-glycoprotein inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein substrate | - | 0.7699 | 76.99% |
| CYP3A4 substrate | + | 0.5229 | 52.29% |
| CYP2C9 substrate | + | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.7862 | 78.62% |
| CYP2C9 inhibition | + | 0.7645 | 76.45% |
| CYP2C19 inhibition | + | 0.8240 | 82.40% |
| CYP2D6 inhibition | - | 0.7929 | 79.29% |
| CYP1A2 inhibition | + | 0.6081 | 60.81% |
| CYP2C8 inhibition | + | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | + | 0.8777 | 87.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.5820 | 58.20% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | + | 0.5249 | 52.49% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3705 | 37.05% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6391 | 63.91% |
| Acute Oral Toxicity (c) | III | 0.4164 | 41.64% |
| Estrogen receptor binding | + | 0.8690 | 86.90% |
| Androgen receptor binding | + | 0.8085 | 80.85% |
| Thyroid receptor binding | + | 0.6931 | 69.31% |
| Glucocorticoid receptor binding | + | 0.8508 | 85.08% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | + | 0.8353 | 83.53% |
| Honey bee toxicity | - | 0.8111 | 81.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.21% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.85% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.36% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.45% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.22% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.85% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.57% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.89% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.34% | 95.89% |
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 | 163078838 |
| LOTUS | LTS0215967 |
| wikiData | Q105250843 |