5-[(2,4-Dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one
| Internal ID | 65d1ff58-0ffa-461e-bf7b-85a4d9e30171 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 5-[(2,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H12O6/c18-11-4-1-9(2-5-11)15-16(21)14(23-17(15)22)7-10-3-6-12(19)8-13(10)20/h1-8,18-21H |
| InChI Key | DQRCGWGRLNVJTL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H12O6 |
| Molecular Weight | 312.27 g/mol |
| Exact Mass | 312.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-[(2,4-Dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-24-dihydroxyphenylmethylidene-4-hydroxy-3-4-hydroxyphenylfuran-2-one.jpg "2D Structure of 5-[(2,4-Dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | - | 0.5540 | 55.40% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6485 | 64.85% |
| OATP2B1 inhibitior | - | 0.5599 | 55.99% |
| OATP1B1 inhibitior | + | 0.8758 | 87.58% |
| OATP1B3 inhibitior | - | 0.2403 | 24.03% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6623 | 66.23% |
| P-glycoprotein inhibitior | - | 0.8572 | 85.72% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.6065 | 60.65% |
| CYP2C9 inhibition | + | 0.7306 | 73.06% |
| CYP2C19 inhibition | + | 0.6291 | 62.91% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | + | 0.6540 | 65.40% |
| CYP2C8 inhibition | + | 0.6845 | 68.45% |
| CYP inhibitory promiscuity | + | 0.9436 | 94.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.4354 | 43.54% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | + | 0.9557 | 95.57% |
| Skin irritation | - | 0.6060 | 60.60% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8170 | 81.70% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6387 | 63.87% |
| skin sensitisation | - | 0.5852 | 58.52% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6628 | 66.28% |
| Acute Oral Toxicity (c) | III | 0.4169 | 41.69% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.9033 | 90.33% |
| Thyroid receptor binding | + | 0.7271 | 72.71% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.6029 | 60.29% |
| PPAR gamma | + | 0.8158 | 81.58% |
| Honey bee toxicity | - | 0.8638 | 86.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 97.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.84% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.20% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.85% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 86.08% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.59% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.48% | 88.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.37% | 91.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.11% | 93.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.79% | 91.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.85% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.75% | 91.49% |
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 | 162973929 |
| LOTUS | LTS0039271 |
| wikiData | Q104987092 |