5-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2-one
| Internal ID | ab249b51-07ba-47f4-9798-ed83d765eb14 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 5-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O5/c1-14(2)3-5-17-11-15(4-10-20(17)24)13-22(26)19(12-21(25)27-22)16-6-8-18(23)9-7-16/h3-4,6-12,23-24,26H,5,13H2,1-2H3 |
| InChI Key | IBLCTZODOHIUCU-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.80 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-5-4-hydroxy-3-3-methylbut-2-enylphenylmethyl-4-4-hydroxyphenylfuran-2-one.jpg "2D Structure of 5-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6602 | 66.02% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8783 | 87.83% |
| OATP2B1 inhibitior | + | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.8959 | 89.59% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9370 | 93.70% |
| P-glycoprotein inhibitior | + | 0.5801 | 58.01% |
| P-glycoprotein substrate | - | 0.7243 | 72.43% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8036 | 80.36% |
| CYP2C9 inhibition | + | 0.5865 | 58.65% |
| CYP2C19 inhibition | + | 0.7125 | 71.25% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | - | 0.6524 | 65.24% |
| CYP2C8 inhibition | + | 0.6386 | 63.86% |
| CYP inhibitory promiscuity | + | 0.7084 | 70.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | + | 0.6070 | 60.70% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5383 | 53.83% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6788 | 67.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6557 | 65.57% |
| Acute Oral Toxicity (c) | III | 0.4484 | 44.84% |
| Estrogen receptor binding | + | 0.8897 | 88.97% |
| Androgen receptor binding | + | 0.7739 | 77.39% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.8492 | 84.92% |
| Aromatase binding | + | 0.6775 | 67.75% |
| PPAR gamma | + | 0.8846 | 88.46% |
| Honey bee toxicity | - | 0.8034 | 80.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.85% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.41% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.81% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.49% | 99.15% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.36% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.24% | 93.10% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.25% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.80% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
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 | 139584354 |
| LOTUS | LTS0102426 |
| wikiData | Q77310782 |