5-hydroxy-7-methoxy-4'-O-(3-methylbut-2-enyl) isoflavone
| Internal ID | 99521583-ceb2-42e2-859b-10d74e27a2f2 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 5-hydroxy-7-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O5/c1-13(2)8-9-25-15-6-4-14(5-7-15)17-12-26-19-11-16(24-3)10-18(22)20(19)21(17)23/h4-8,10-12,22H,9H2,1-3H3 |
| InChI Key | BMVDJUYMDVBTDV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H20O5 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 5-hydroxy-7-methoxy-4'-O-(3-methylbut-2-enyl) isoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8387 | 83.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8567 | 85.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.8146 | 81.46% |
| P-glycoprotein substrate | - | 0.8691 | 86.91% |
| CYP3A4 substrate | + | 0.6016 | 60.16% |
| CYP2C9 substrate | - | 0.6279 | 62.79% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7177 | 71.77% |
| CYP2C9 inhibition | + | 0.7962 | 79.62% |
| CYP2C19 inhibition | + | 0.9642 | 96.42% |
| CYP2D6 inhibition | - | 0.7778 | 77.78% |
| CYP1A2 inhibition | + | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.6920 | 69.20% |
| CYP inhibitory promiscuity | + | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.7653 | 76.53% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.6457 | 64.57% |
| Skin irritation | - | 0.8009 | 80.09% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3897 | 38.97% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5731 | 57.31% |
| Acute Oral Toxicity (c) | III | 0.7218 | 72.18% |
| Estrogen receptor binding | + | 0.8680 | 86.80% |
| Androgen receptor binding | + | 0.9380 | 93.80% |
| Thyroid receptor binding | + | 0.7798 | 77.98% |
| Glucocorticoid receptor binding | + | 0.8484 | 84.84% |
| Aromatase binding | + | 0.7794 | 77.94% |
| PPAR gamma | + | 0.8979 | 89.79% |
| Honey bee toxicity | - | 0.8776 | 87.76% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.46% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.45% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.87% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.76% | 96.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.29% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.07% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.48% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.19% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.20% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.16% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.49% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584124 |
| LOTUS | LTS0167648 |
| wikiData | Q77279908 |