1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene
| Internal ID | b1603901-8f7d-4375-8116-7827891989c6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene |
| SMILES (Canonical) | CC(=CC1=CC(=CC(=C1)OC)OC)[N+](=O)[O-] |
| SMILES (Isomeric) | C/C(=C/C1=CC(=CC(=C1)OC)OC)/[N+](=O)[O-] |
| InChI | InChI=1S/C11H13NO4/c1-8(12(13)14)4-9-5-10(15-2)7-11(6-9)16-3/h4-7H,1-3H3/b8-4- |
| InChI Key | COWWUDOIMZXGFM-YWEYNIOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.22 g/mol |
| Exact Mass | 223.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 64.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene |
| COWWUDOIMZXGFM-YWEYNIOJSA-N |
| 1-(3,5-Dimethoxyphenyl)-2-nitro-1-propene |
| cis-3,5-Dimethoxy-.beta.-methyl-.beta.--nitrostyrene |
| cis-3,5-Dimethoxy-.beta.-methyl-.beta.-nitrostyrene |
| 1,3-Dimethoxy-5-[(1Z)-2-nitro-1-propenyl]benzene # |
| trans-3,5-Dimethoxy-.beta.-methyl-.beta.-nitrostyrene |
| (2-(3,5-Dimethoxyphenyl)-1-methylvinyl)(hydroxy)azane oxide |
![2D Structure of 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene](https://plantaedb.com/storage/docs/compounds/2023/07/13-dimethoxy-5-z-2-nitroprop-1-enylbenzene.jpg "2D Structure of 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.7958 | 79.58% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6577 | 65.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | - | 0.9357 | 93.57% |
| P-glycoprotein substrate | - | 0.9760 | 97.60% |
| CYP3A4 substrate | - | 0.6122 | 61.22% |
| CYP2C9 substrate | - | 0.8295 | 82.95% |
| CYP2D6 substrate | - | 0.7991 | 79.91% |
| CYP3A4 inhibition | + | 0.7806 | 78.06% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.7038 | 70.38% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | + | 0.5988 | 59.88% |
| CYP2C8 inhibition | - | 0.9000 | 90.00% |
| CYP inhibitory promiscuity | - | 0.5393 | 53.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5122 | 51.22% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9482 | 94.82% |
| Eye irritation | + | 0.8363 | 83.63% |
| Skin irritation | - | 0.7114 | 71.14% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | + | 0.5192 | 51.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7049 | 70.49% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5400 | 54.00% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.5879 | 58.79% |
| Androgen receptor binding | - | 0.5998 | 59.98% |
| Thyroid receptor binding | - | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | - | 0.6039 | 60.39% |
| Aromatase binding | - | 0.6768 | 67.68% |
| PPAR gamma | - | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7455 | 74.55% |
| Fish aquatic toxicity | + | 0.8883 | 88.83% |
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 | 92.10% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.23% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.43% | 91.07% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.52% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.25% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.24% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.44% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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To see more specific details click the taxa you are interested in.
| Illicium verum |