6-Methoxy-8-(2-methoxy-4-(3-methyl-2-butenyl)phenoxy)-2,2-dimethyl-2H-1-benzopyran
| Internal ID | 47b49c10-d49e-4491-a343-d55bdc72bf09 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 6-methoxy-8-[2-methoxy-4-(3-methylbut-2-enyl)phenoxy]-2,2-dimethylchromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O4/c1-16(2)7-8-17-9-10-20(21(13-17)26-6)27-22-15-19(25-5)14-18-11-12-24(3,4)28-23(18)22/h7,9-15H,8H2,1-6H3 |
| InChI Key | PJKJRKNAGXZAIT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| UNII-XL7TMN05LH |
| 6-Methoxy-8-(2-methoxy-4-(3-methyl-2-butenyl)phenoxy)-2,2-dimethyl-2H-1-benzopyran |
| 2H-1-Benzopyran, 6-methoxy-8-(2-methoxy-4-(3-methyl-2-buten-1-yl)phenoxy)-2,2-dimethyl- |
| 2H-1-Benzopyran, 6-methoxy-8-(2-methoxy-4-(3-methyl-2-butenyl)phenoxy)-2,2-dimethyl- |
| 80955-47-1 |
| 6-Methoxy-8<2'-methoxy-4'(3''-methyl-2''-butenyl)phenoxy>2,2-dimethylchromene |
| SCHEMBL8482152 |
| CHEBI:198082 |
| Q27293886 |
| 6-methoxy-8-[2-methoxy-4-(3-methylbut-2-enyl)phenoxy]-2,2-dimethylchromene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7776 | 77.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5307 | 53.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.9141 | 91.41% |
| P-glycoprotein substrate | + | 0.5098 | 50.98% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | + | 0.7846 | 78.46% |
| CYP2D6 substrate | + | 0.3763 | 37.63% |
| CYP3A4 inhibition | + | 0.5690 | 56.90% |
| CYP2C9 inhibition | - | 0.5874 | 58.74% |
| CYP2C19 inhibition | + | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.6485 | 64.85% |
| CYP1A2 inhibition | + | 0.8442 | 84.42% |
| CYP2C8 inhibition | + | 0.7914 | 79.14% |
| CYP inhibitory promiscuity | + | 0.9086 | 90.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.4811 | 48.11% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9379 | 93.79% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7252 | 72.52% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4521 | 45.21% |
| Acute Oral Toxicity (c) | III | 0.7100 | 71.00% |
| Estrogen receptor binding | + | 0.9182 | 91.82% |
| Androgen receptor binding | + | 0.6048 | 60.48% |
| Thyroid receptor binding | + | 0.7730 | 77.30% |
| Glucocorticoid receptor binding | + | 0.8300 | 83.00% |
| Aromatase binding | + | 0.7466 | 74.66% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.8040 | 80.40% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.54% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.22% | 85.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.05% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.28% | 89.44% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.84% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.58% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.89% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.57% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.27% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 80.55% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 67597876 |
| LOTUS | LTS0179495 |
| wikiData | Q27293886 |