8-(3,7-Dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
| Internal ID | df63a5d5-c532-4586-b8d5-d1c922b7b962 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 8-prenylated isoflavanones |
| IUPAC Name | 8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-19-21(28)13-22(29)24-25(30)20(14-32-26(19)24)18-11-9-17(27)12-23(18)31-4/h6,8-9,11-13,20,27-29H,5,7,10,14H2,1-4H3 |
| InChI Key | YICZYYYUINZLGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.5579 | 55.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8521 | 85.21% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | + | 0.8047 | 80.47% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | + | 0.5758 | 57.58% |
| CYP2C9 inhibition | + | 0.5424 | 54.24% |
| CYP2C19 inhibition | + | 0.6927 | 69.27% |
| CYP2D6 inhibition | - | 0.7179 | 71.79% |
| CYP1A2 inhibition | + | 0.8871 | 88.71% |
| CYP2C8 inhibition | + | 0.6320 | 63.20% |
| CYP inhibitory promiscuity | + | 0.7791 | 77.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7921 | 79.21% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8119 | 81.19% |
| Skin irritation | - | 0.8322 | 83.22% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3802 | 38.02% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8276 | 82.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7629 | 76.29% |
| Acute Oral Toxicity (c) | III | 0.4705 | 47.05% |
| Estrogen receptor binding | + | 0.8864 | 88.64% |
| Androgen receptor binding | + | 0.8234 | 82.34% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.7942 | 79.42% |
| Aromatase binding | + | 0.5741 | 57.41% |
| PPAR gamma | + | 0.7338 | 73.38% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| 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 | 99.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.01% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.37% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.68% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.16% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.76% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.04% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.67% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.31% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.74% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.88% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162884820 |
| LOTUS | LTS0011383 |
| wikiData | Q105348773 |