3,4',5-Trimethoxy-4-prenylstilbene
| Internal ID | 15270f0c-e785-498e-8e80-365bd3966583 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O3/c1-16(2)6-13-20-21(24-4)14-18(15-22(20)25-5)8-7-17-9-11-19(23-3)12-10-17/h6-12,14-15H,13H2,1-5H3 |
| InChI Key | FDLKGACURJDMFZ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H26O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8872 | 88.72% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7865 | 78.65% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9676 | 96.76% |
| P-glycoprotein inhibitior | + | 0.8050 | 80.50% |
| P-glycoprotein substrate | - | 0.9216 | 92.16% |
| CYP3A4 substrate | - | 0.5675 | 56.75% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | + | 0.3712 | 37.12% |
| CYP3A4 inhibition | - | 0.6885 | 68.85% |
| CYP2C9 inhibition | - | 0.5713 | 57.13% |
| CYP2C19 inhibition | + | 0.9002 | 90.02% |
| CYP2D6 inhibition | - | 0.8337 | 83.37% |
| CYP1A2 inhibition | + | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.6202 | 62.02% |
| CYP inhibitory promiscuity | + | 0.9557 | 95.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7056 | 70.56% |
| Carcinogenicity (trinary) | Non-required | 0.6395 | 63.95% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.6220 | 62.20% |
| Skin irritation | - | 0.8272 | 82.72% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8653 | 86.53% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.6216 | 62.16% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7129 | 71.29% |
| Acute Oral Toxicity (c) | III | 0.7755 | 77.55% |
| Estrogen receptor binding | + | 0.8619 | 86.19% |
| Androgen receptor binding | + | 0.8101 | 81.01% |
| Thyroid receptor binding | + | 0.8136 | 81.36% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | + | 0.7087 | 70.87% |
| PPAR gamma | + | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.77% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.04% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.10% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.17% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.23% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.88% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.66% | 92.68% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.42% | 90.24% |
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 | 69713279 |
| LOTUS | LTS0106325 |
| wikiData | Q104166473 |