3',4'-Methylenedioxy-7-hydroxy-6-isopentenyl flavone
| Internal ID | 757ff50c-b748-490f-ad1d-372b834d145b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones |
| IUPAC Name | 2-(1,3-benzodioxol-5-yl)-7-hydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O5/c1-12(2)3-4-13-7-15-17(23)10-19(26-20(15)9-16(13)22)14-5-6-18-21(8-14)25-11-24-18/h3,5-10,22H,4,11H2,1-2H3 |
| InChI Key | MHTMKSFNYLNWIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 126622-44-4 |
| DTXSID70155258 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.6187 | 61.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7984 | 79.84% |
| P-glycoprotein inhibitior | + | 0.8722 | 87.22% |
| P-glycoprotein substrate | - | 0.8026 | 80.26% |
| CYP3A4 substrate | + | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8119 | 81.19% |
| CYP3A4 inhibition | + | 0.7689 | 76.89% |
| CYP2C9 inhibition | + | 0.8722 | 87.22% |
| CYP2C19 inhibition | + | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.6652 | 66.52% |
| CYP1A2 inhibition | + | 0.6174 | 61.74% |
| CYP2C8 inhibition | - | 0.7004 | 70.04% |
| CYP inhibitory promiscuity | + | 0.8565 | 85.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.7033 | 70.33% |
| Skin irritation | - | 0.7180 | 71.80% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4670 | 46.70% |
| Micronuclear | + | 0.5474 | 54.74% |
| Hepatotoxicity | + | 0.5417 | 54.17% |
| skin sensitisation | - | 0.7093 | 70.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6917 | 69.17% |
| Acute Oral Toxicity (c) | III | 0.5144 | 51.44% |
| Estrogen receptor binding | + | 0.9607 | 96.07% |
| Androgen receptor binding | + | 0.8591 | 85.91% |
| Thyroid receptor binding | + | 0.5973 | 59.73% |
| Glucocorticoid receptor binding | + | 0.8899 | 88.99% |
| Aromatase binding | + | 0.8149 | 81.49% |
| PPAR gamma | + | 0.9420 | 94.20% |
| Honey bee toxicity | - | 0.8845 | 88.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 99.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.24% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.90% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.61% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.17% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.46% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.80% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.25% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.21% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.17% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.70% | 99.15% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.31% | 80.96% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.58% | 97.28% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.52% | 91.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.02% | 92.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.10% | 91.71% |
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