2-Methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-1,3,6-trienyl]-2,3-dihydrofuran-2-yl]pyran-4-one
| Internal ID | cfc29e74-90d4-4d7b-a000-dfe96d200c5c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Nitrobenzenes |
| IUPAC Name | 2-methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-1,3,6-trienyl]-2,3-dihydrofuran-2-yl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-10,12-14,16,25H,11,15H2,1-6H3 |
| InChI Key | VDYKJNNKAHKFAL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H31NO6 |
| Molecular Weight | 477.50 g/mol |
| Exact Mass | 477.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-1,3,6-trienyl]-2,3-dihydrofuran-2-yl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/113d1360-81a4-11ee-b7b1-73f155d2f5e0.jpg "2D Structure of 2-Methoxy-3,5-dimethyl-6-[4-[2,4,6-trimethyl-7-(4-nitrophenyl)hepta-1,3,6-trienyl]-2,3-dihydrofuran-2-yl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9512 | 95.12% |
| Caco-2 | - | 0.7145 | 71.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5329 | 53.29% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8412 | 84.12% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.9200 | 92.00% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | + | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | + | 0.7364 | 73.64% |
| CYP2C9 inhibition | + | 0.5858 | 58.58% |
| CYP2C19 inhibition | + | 0.7536 | 75.36% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.5866 | 58.66% |
| CYP2C8 inhibition | + | 0.5123 | 51.23% |
| CYP inhibitory promiscuity | + | 0.9049 | 90.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6828 | 68.28% |
| Carcinogenicity (trinary) | Danger | 0.4193 | 41.93% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | + | 0.7830 | 78.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7259 | 72.59% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7178 | 71.78% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5700 | 57.00% |
| Acute Oral Toxicity (c) | III | 0.5881 | 58.81% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | + | 0.7563 | 75.63% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.7357 | 73.57% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.10% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.38% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.13% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.62% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.41% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.20% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.98% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.62% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.53% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.48% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.00% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75287458 |
| LOTUS | LTS0173379 |
| wikiData | Q104199275 |