(2Z)-5-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-3-one
| Internal ID | 0296ccb3-812d-4456-bcb3-8646f80e5d82 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2Z)-5-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-29,31H,8-9H2,1-4H3/b24-14- |
| InChI Key | UTDADVSRHQUHBH-OYKKKHCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O5 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2Z)-5-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e5fe1000-7fc4-11ee-b9e2-5be249c64bfe.jpg "2D Structure of (2Z)-5-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.5568 | 55.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | + | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.8571 | 85.71% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.8226 | 82.26% |
| P-glycoprotein substrate | - | 0.9076 | 90.76% |
| CYP3A4 substrate | - | 0.5120 | 51.20% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.6688 | 66.88% |
| CYP2C9 inhibition | + | 0.8141 | 81.41% |
| CYP2C19 inhibition | + | 0.8488 | 84.88% |
| CYP2D6 inhibition | - | 0.8455 | 84.55% |
| CYP1A2 inhibition | + | 0.6335 | 63.35% |
| CYP2C8 inhibition | - | 0.6190 | 61.90% |
| CYP inhibitory promiscuity | + | 0.9181 | 91.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.4781 | 47.81% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6194 | 61.94% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7640 | 76.40% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.7225 | 72.25% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | + | 0.9435 | 94.35% |
| Androgen receptor binding | + | 0.7937 | 79.37% |
| Thyroid receptor binding | + | 0.7680 | 76.80% |
| Glucocorticoid receptor binding | + | 0.8663 | 86.63% |
| Aromatase binding | + | 0.7597 | 75.97% |
| PPAR gamma | + | 0.9214 | 92.14% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 98.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.95% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.10% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 95.18% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.92% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.78% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.74% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.73% | 94.80% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.10% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.90% | 85.14% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.72% | 91.38% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.24% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5280479 |
| LOTUS | LTS0109004 |
| wikiData | Q105278691 |