5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
| Internal ID | 7b7c6ea5-bcce-439f-b45e-668155648084 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones |
| IUPAC Name | 5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-14(2)5-7-17-20(27)12-21-22(23(17)28)24(29)18(13-31-21)15-6-8-19(26)16(11-15)9-10-25(3,4)30/h5-6,8,11-13,26-28,30H,7,9-10H2,1-4H3 |
| InChI Key | GOBOPOCECUWXEP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-3-4-hydroxy-3-3-hydroxy-3-methylbutylphenyl-6-3-methylbut-2-enylchromen-4-one.jpg "2D Structure of 5,7-Dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5943 | 59.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | + | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9135 | 91.35% |
| P-glycoprotein inhibitior | + | 0.6266 | 62.66% |
| P-glycoprotein substrate | - | 0.7143 | 71.43% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 0.5826 | 58.26% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | + | 0.5445 | 54.45% |
| CYP2C9 inhibition | + | 0.5154 | 51.54% |
| CYP2C19 inhibition | + | 0.6128 | 61.28% |
| CYP2D6 inhibition | - | 0.8072 | 80.72% |
| CYP1A2 inhibition | + | 0.6129 | 61.29% |
| CYP2C8 inhibition | + | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | + | 0.6850 | 68.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.6465 | 64.65% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7116 | 71.16% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | - | 0.7653 | 76.53% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7652 | 76.52% |
| Acute Oral Toxicity (c) | III | 0.3752 | 37.52% |
| Estrogen receptor binding | + | 0.9409 | 94.09% |
| Androgen receptor binding | + | 0.8301 | 83.01% |
| Thyroid receptor binding | + | 0.7031 | 70.31% |
| Glucocorticoid receptor binding | + | 0.8467 | 84.67% |
| Aromatase binding | + | 0.7856 | 78.56% |
| PPAR gamma | + | 0.9009 | 90.09% |
| Honey bee toxicity | - | 0.7497 | 74.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 99.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.78% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.44% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.52% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.78% | 96.12% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.63% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.36% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.34% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.69% | 95.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.56% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.39% | 99.17% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 80.16% | 88.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102477587 |
| LOTUS | LTS0251152 |
| wikiData | Q105013674 |