(2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
| Internal ID | 9abe1a48-2a0d-4885-88a7-cb2e18d8407c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O6/c1-23(2,25)11-10-16-19(27-4)13-20(28-5)21-17(24)12-18(29-22(16)21)14-6-8-15(26-3)9-7-14/h6-11,13,18,25H,12H2,1-5H3/b11-10+/t18-/m0/s1 |
| InChI Key | QMJNQPPYYVEJAY-ZGKFYVQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O6 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-8-e-3-hydroxy-3-methylbut-1-enyl-57-dimethoxy-2-4-methoxyphenyl-23-dihydrochromen-4-one.jpg "2D Structure of (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8093 | 80.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8226 | 82.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9827 | 98.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7952 | 79.52% |
| P-glycoprotein inhibitior | + | 0.8127 | 81.27% |
| P-glycoprotein substrate | - | 0.8695 | 86.95% |
| CYP3A4 substrate | + | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7746 | 77.46% |
| CYP3A4 inhibition | + | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.5339 | 53.39% |
| CYP2C19 inhibition | + | 0.8744 | 87.44% |
| CYP2D6 inhibition | - | 0.8181 | 81.81% |
| CYP1A2 inhibition | + | 0.5195 | 51.95% |
| CYP2C8 inhibition | + | 0.4878 | 48.78% |
| CYP inhibitory promiscuity | + | 0.6223 | 62.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4638 | 46.38% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8084 | 80.84% |
| Skin irritation | - | 0.8012 | 80.12% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4715 | 47.15% |
| Acute Oral Toxicity (c) | III | 0.4812 | 48.12% |
| Estrogen receptor binding | + | 0.8937 | 89.37% |
| Androgen receptor binding | + | 0.7298 | 72.98% |
| Thyroid receptor binding | + | 0.7599 | 75.99% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | - | 0.5947 | 59.47% |
| PPAR gamma | + | 0.8072 | 80.72% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.78% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.32% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.72% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.46% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.18% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.39% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.44% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.70% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.55% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101480802 |
| LOTUS | LTS0247193 |
| wikiData | Q105031302 |