4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one
| Internal ID | f128bdb7-3fef-45ba-8ba4-efe545721386 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O5/c1-14(2)4-6-17-12-15(5-11-20(17)25)13-19-21(23(27-3)28-22(19)26)16-7-9-18(24)10-8-16/h4-5,7-12,23-25H,6,13H2,1-3H3 |
| InChI Key | BIVNWUMPSCVWLT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24O5 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/-asperteretal-d.jpg "2D Structure of 4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6525 | 65.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8705 | 87.05% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.7941 | 79.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9423 | 94.23% |
| P-glycoprotein inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein substrate | - | 0.7395 | 73.95% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | + | 0.7840 | 78.40% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.7551 | 75.51% |
| CYP2C9 inhibition | + | 0.7989 | 79.89% |
| CYP2C19 inhibition | + | 0.9274 | 92.74% |
| CYP2D6 inhibition | - | 0.8320 | 83.20% |
| CYP1A2 inhibition | + | 0.6748 | 67.48% |
| CYP2C8 inhibition | + | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | + | 0.9416 | 94.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.7758 | 77.58% |
| Skin irritation | - | 0.8297 | 82.97% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6776 | 67.76% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.5059 | 50.59% |
| Estrogen receptor binding | + | 0.8771 | 87.71% |
| Androgen receptor binding | + | 0.8426 | 84.26% |
| Thyroid receptor binding | + | 0.6712 | 67.12% |
| Glucocorticoid receptor binding | + | 0.8438 | 84.38% |
| Aromatase binding | + | 0.5450 | 54.50% |
| PPAR gamma | + | 0.7730 | 77.30% |
| Honey bee toxicity | - | 0.5770 | 57.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.01% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.32% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.54% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.37% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.69% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.56% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.31% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.01% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.78% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.56% | 83.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.37% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.09% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684012 |
| LOTUS | LTS0161586 |
| wikiData | Q104936827 |