1-methoxy-2-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-4-[(E)-prop-1-enyl]benzene
| Internal ID | 70ba173e-f417-40ff-b72c-11f80b2c7de9 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 1-methoxy-2-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-4-[(E)-prop-1-enyl]benzene |
| SMILES (Canonical) | CC=CC1=CC(=C(C=C1)OC)C(C)CC2=CC=C(C=C2)OC |
| SMILES (Isomeric) | C/C=C/C1=CC(=C(C=C1)OC)[C@@H](C)CC2=CC=C(C=C2)OC |
| InChI | InChI=1S/C20H24O2/c1-5-6-16-9-12-20(22-4)19(14-16)15(2)13-17-7-10-18(21-3)11-8-17/h5-12,14-15H,13H2,1-4H3/b6-5+/t15-/m0/s1 |
| InChI Key | MHBJCSAUXJKKFO-NFAHFFEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O2 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1-methoxy-2-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-4-[(E)-prop-1-enyl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/1-methoxy-2-2s-1-4-methoxyphenylpropan-2-yl-4-e-prop-1-enylbenzene.jpg "2D Structure of 1-methoxy-2-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-4-[(E)-prop-1-enyl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9489 | 94.89% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.4782 | 47.82% |
| P-glycoprotein substrate | - | 0.6506 | 65.06% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.6556 | 65.56% |
| CYP3A4 inhibition | - | 0.7620 | 76.20% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | + | 0.7893 | 78.93% |
| CYP2D6 inhibition | - | 0.6863 | 68.63% |
| CYP1A2 inhibition | + | 0.9136 | 91.36% |
| CYP2C8 inhibition | - | 0.5690 | 56.90% |
| CYP inhibitory promiscuity | + | 0.9095 | 90.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6643 | 66.43% |
| Carcinogenicity (trinary) | Non-required | 0.4731 | 47.31% |
| Eye corrosion | - | 0.9442 | 94.42% |
| Eye irritation | - | 0.8921 | 89.21% |
| Skin irritation | - | 0.9016 | 90.16% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9542 | 95.42% |
| Micronuclear | - | 0.7567 | 75.67% |
| Hepatotoxicity | - | 0.6161 | 61.61% |
| skin sensitisation | + | 0.6274 | 62.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8278 | 82.78% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7655 | 76.55% |
| Glucocorticoid receptor binding | + | 0.5661 | 56.61% |
| Aromatase binding | + | 0.5867 | 58.67% |
| PPAR gamma | - | 0.6425 | 64.25% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 95.92% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.66% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.36% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.90% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.33% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.97% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 84.87% | 92.86% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.81% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.77% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.96% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.31% | 91.71% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.24% | 95.12% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.24% | 96.09% |
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 | 15714598 |
| LOTUS | LTS0223301 |
| wikiData | Q105163726 |