4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
| Internal ID | dd845db1-a3ca-41f4-af16-290334ac6a4e |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one |
| SMILES (Canonical) | CC(=CCC1=C(C=CC(=C1)C=C2C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC(=C1)C=C2C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C |
| 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/h5-7,10-15,28-30H,8-9H2,1-4H3 |
| InChI Key | LFDYHAWYVIBCDT-UHFFFAOYSA-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 | 6.50 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/107525d0-8561-11ee-bbb9-513c769fbc88.jpg "2D Structure of 4-Hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.6353 | 63.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7913 | 79.13% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.8414 | 84.14% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9851 | 98.51% |
| P-glycoprotein inhibitior | + | 0.8359 | 83.59% |
| P-glycoprotein substrate | - | 0.9190 | 91.90% |
| CYP3A4 substrate | - | 0.5120 | 51.20% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7663 | 76.63% |
| CYP2C9 inhibition | + | 0.8484 | 84.84% |
| CYP2C19 inhibition | + | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.8359 | 83.59% |
| CYP1A2 inhibition | + | 0.6717 | 67.17% |
| CYP2C8 inhibition | - | 0.6150 | 61.50% |
| CYP inhibitory promiscuity | + | 0.9237 | 92.37% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.4851 | 48.51% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6110 | 61.10% |
| Skin irritation | - | 0.7675 | 76.75% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7276 | 72.76% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.7040 | 70.40% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6413 | 64.13% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | + | 0.9335 | 93.35% |
| Androgen receptor binding | + | 0.7872 | 78.72% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.8584 | 85.84% |
| Aromatase binding | + | 0.7098 | 70.98% |
| PPAR gamma | + | 0.9147 | 91.47% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.9500 | 95.00% |
| 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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.40% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.60% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.20% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.79% | 85.14% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.59% | 96.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.54% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.25% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.10% | 83.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.05% | 91.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.69% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54676719 |
| LOTUS | LTS0227399 |
| wikiData | Q104170890 |