4-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-(3-hydroxyphenyl)furan-2-one
| Internal ID | cd7e898a-86cf-463d-8f31-d42f60055123 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-(3-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O5/c1-13(2)6-8-15-10-14(7-9-18(15)24)11-19-21(25)20(22(26)27-19)16-4-3-5-17(23)12-16/h3-7,9-12,23-25H,8H2,1-2H3 |
| InChI Key | GXKIMXZXFFLVQU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20O5 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-(3-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-5-4-hydroxy-3-3-methylbut-2-enylphenylmethylidene-3-3-hydroxyphenylfuran-2-one.jpg "2D Structure of 4-Hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-(3-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5908 | 59.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | + | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.8751 | 87.51% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | - | 0.4913 | 49.13% |
| P-glycoprotein substrate | - | 0.8123 | 81.23% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7577 | 75.77% |
| CYP2C9 inhibition | + | 0.8758 | 87.58% |
| CYP2C19 inhibition | + | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.8033 | 80.33% |
| CYP1A2 inhibition | + | 0.6884 | 68.84% |
| CYP2C8 inhibition | + | 0.4599 | 45.99% |
| CYP inhibitory promiscuity | + | 0.9308 | 93.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5600 | 56.00% |
| Skin irritation | - | 0.7486 | 74.86% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6075 | 60.75% |
| skin sensitisation | - | 0.6631 | 66.31% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.9435 | 94.35% |
| Androgen receptor binding | + | 0.8784 | 87.84% |
| Thyroid receptor binding | + | 0.7595 | 75.95% |
| Glucocorticoid receptor binding | + | 0.9216 | 92.16% |
| Aromatase binding | + | 0.7921 | 79.21% |
| PPAR gamma | + | 0.8684 | 86.84% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.61% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.09% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.06% | 96.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.44% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.95% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.43% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.15% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.25% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.68% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163040000 |
| LOTUS | LTS0170319 |
| wikiData | Q105023152 |