1,3-Dimethoxy-2-prop-2-enoxy-5-[1-(3,4,5-trimethoxyphenyl)propan-2-yl]benzene
| Internal ID | 8b154c52-eafb-460c-8f3a-e71d9a44f477 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 1,3-dimethoxy-2-prop-2-enoxy-5-[1-(3,4,5-trimethoxyphenyl)propan-2-yl]benzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30O6/c1-8-9-29-23-20(26-5)13-17(14-21(23)27-6)15(2)10-16-11-18(24-3)22(28-7)19(12-16)25-4/h8,11-15H,1,9-10H2,2-7H3 |
| InChI Key | NYBBAADJGSCXPS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 1,3-Dimethoxy-2-prop-2-enoxy-5-[1-(3,4,5-trimethoxyphenyl)propan-2-yl]benzene](https://plantaedb.com/storage/docs/compounds/2023/11/13-dimethoxy-2-prop-2-enoxy-5-1-345-trimethoxyphenylpropan-2-ylbenzene.jpg "2D Structure of 1,3-Dimethoxy-2-prop-2-enoxy-5-[1-(3,4,5-trimethoxyphenyl)propan-2-yl]benzene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6903 | 69.03% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8373 | 83.73% |
| P-glycoprotein inhibitior | + | 0.6660 | 66.60% |
| P-glycoprotein substrate | - | 0.7719 | 77.19% |
| CYP3A4 substrate | - | 0.5269 | 52.69% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4181 | 41.81% |
| CYP3A4 inhibition | + | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.7377 | 73.77% |
| CYP2C19 inhibition | + | 0.6269 | 62.69% |
| CYP2D6 inhibition | - | 0.8409 | 84.09% |
| CYP1A2 inhibition | + | 0.8549 | 85.49% |
| CYP2C8 inhibition | + | 0.4642 | 46.42% |
| CYP inhibitory promiscuity | + | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7978 | 79.78% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9756 | 97.56% |
| Eye irritation | - | 0.8106 | 81.06% |
| Skin irritation | - | 0.8869 | 88.69% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8661 | 86.61% |
| Micronuclear | - | 0.5893 | 58.93% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | - | 0.6082 | 60.82% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | + | 0.7471 | 74.71% |
| Androgen receptor binding | - | 0.7458 | 74.58% |
| Thyroid receptor binding | + | 0.8239 | 82.39% |
| Glucocorticoid receptor binding | + | 0.7082 | 70.82% |
| Aromatase binding | - | 0.6043 | 60.43% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.20% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.75% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.00% | 92.98% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.51% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.43% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.94% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.60% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.66% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.10% | 83.57% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 84.70% | 95.12% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.35% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.24% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.76% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.84% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15126369 |
| LOTUS | LTS0040715 |
| wikiData | Q105187425 |