4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one
| Internal ID | d51e34b8-5680-46ff-a7e2-e5233e1abf23 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Nitrobenzenes |
| IUPAC Name | 4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one |
| SMILES (Canonical) | CC1=C(OC(=O)C(=C1OC)C)C=CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C |
| SMILES (Isomeric) | CC1=C(OC(=O)C(=C1OC)C)/C=C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C |
| InChI | InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b10-5+,12-11+ |
| InChI Key | ALSKMEGPUHHNOM-WKWSCTOISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H19NO5 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 81.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/4-methoxy-35-dimethyl-6-1e3e-3-methyl-4-4-nitrophenylbuta-13-dienylpyran-2-one.jpg "2D Structure of 4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9591 | 95.91% |
| Caco-2 | + | 0.7582 | 75.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5413 | 54.13% |
| OATP2B1 inhibitior | - | 0.7186 | 71.86% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8264 | 82.64% |
| P-glycoprotein inhibitior | + | 0.6533 | 65.33% |
| P-glycoprotein substrate | - | 0.8721 | 87.21% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.7954 | 79.54% |
| CYP2D6 substrate | - | 0.8757 | 87.57% |
| CYP3A4 inhibition | - | 0.5402 | 54.02% |
| CYP2C9 inhibition | - | 0.5262 | 52.62% |
| CYP2C19 inhibition | + | 0.6139 | 61.39% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5982 | 59.82% |
| CYP inhibitory promiscuity | + | 0.7432 | 74.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6028 | 60.28% |
| Carcinogenicity (trinary) | Non-required | 0.4753 | 47.53% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.6718 | 67.18% |
| Skin irritation | - | 0.8227 | 82.27% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | + | 0.8230 | 82.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6782 | 67.82% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | + | 0.8594 | 85.94% |
| Androgen receptor binding | + | 0.6462 | 64.62% |
| Thyroid receptor binding | + | 0.5792 | 57.92% |
| Glucocorticoid receptor binding | + | 0.6805 | 68.05% |
| Aromatase binding | + | 0.7015 | 70.15% |
| PPAR gamma | + | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.9126 | 91.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.53% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.37% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.31% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.48% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.14% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.04% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.71% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.79% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.13% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.03% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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