(3S)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
| Internal ID | a5727365-1dea-4a1c-9bf2-e0e748dba047 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones |
| IUPAC Name | (3S)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O4/c1-15(2)5-7-18-11-17(9-10-22(18)26)21-14-29-24-13-23(27)19(8-6-16(3)4)12-20(24)25(21)28/h5-6,9-13,21,26-27H,7-8,14H2,1-4H3/t21-/m1/s1 |
| InChI Key | LOEGFVXNCOSCCY-OAQYLSRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O4 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/481431e0-8611-11ee-97af-8f4b8d9da21a.jpg "2D Structure of (3S)-7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.5058 | 50.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8760 | 87.60% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.8963 | 89.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9748 | 97.48% |
| P-glycoprotein inhibitior | + | 0.7723 | 77.23% |
| P-glycoprotein substrate | - | 0.8352 | 83.52% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7350 | 73.50% |
| CYP3A4 inhibition | - | 0.8293 | 82.93% |
| CYP2C9 inhibition | + | 0.8989 | 89.89% |
| CYP2C19 inhibition | + | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.7868 | 78.68% |
| CYP1A2 inhibition | + | 0.9349 | 93.49% |
| CYP2C8 inhibition | - | 0.8405 | 84.05% |
| CYP inhibitory promiscuity | + | 0.8863 | 88.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.7494 | 74.94% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6536 | 65.36% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5241 | 52.41% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7812 | 78.12% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.9408 | 94.08% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.7375 | 73.75% |
| Glucocorticoid receptor binding | + | 0.8447 | 84.47% |
| Aromatase binding | + | 0.6464 | 64.64% |
| PPAR gamma | + | 0.8788 | 87.88% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.24% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.38% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.16% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.49% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.36% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.24% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.61% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.72% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.01% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163016644 |
| LOTUS | LTS0180937 |
| wikiData | Q105154664 |