3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
| Internal ID | ade451a9-81fc-44c7-9fc6-38830eb05063 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones |
| IUPAC Name | 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(20(27)10-19(15)26)18-12-31-22-11-21(28)16(8-6-14(3)4)24(29)23(22)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3 |
| InChI Key | DOIZJNYCODFLMO-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 | 6.10 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0fb5d310-8556-11ee-b5e5-056a5b7dc420.jpg "2D Structure of 3-[2,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6088 | 60.88% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9220 | 92.20% |
| P-glycoprotein inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein substrate | - | 0.6920 | 69.20% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | - | 0.6970 | 69.70% |
| CYP2C9 inhibition | + | 0.8492 | 84.92% |
| CYP2C19 inhibition | + | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.6688 | 66.88% |
| CYP1A2 inhibition | + | 0.9468 | 94.68% |
| CYP2C8 inhibition | - | 0.7753 | 77.53% |
| CYP inhibitory promiscuity | + | 0.9195 | 91.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7570 | 75.70% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.5996 | 59.96% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5105 | 51.05% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8080 | 80.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7534 | 75.34% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.9485 | 94.85% |
| Androgen receptor binding | + | 0.7876 | 78.76% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8538 | 85.38% |
| Aromatase binding | + | 0.6155 | 61.55% |
| PPAR gamma | + | 0.8443 | 84.43% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.37% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.39% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.62% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.41% | 92.68% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.14% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.69% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.96% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.30% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.05% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.68% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10251762 |
| LOTUS | LTS0070305 |
| wikiData | Q104986009 |