3-[4-(7-Hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol
| Internal ID | ed2c093d-956a-4526-8a49-ff9ba320928d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 3-[4-(7-hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol |
| SMILES (Canonical) | CC(=CCOC1=C(C=C(C=C1)C=CCO)OC)CC=CC(C)(C)OO |
| SMILES (Isomeric) | CC(=CCOC1=C(C=C(C=C1)C=CCO)OC)CC=CC(C)(C)OO |
| InChI | InChI=1S/C20H28O5/c1-16(7-5-12-20(2,3)25-22)11-14-24-18-10-9-17(8-6-13-21)15-19(18)23-4/h5-6,8-12,15,21-22H,7,13-14H2,1-4H3 |
| InChI Key | ZRKYZPSEADYXLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 3-[4-(7-Hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-7-hydroperoxy-37-dimethylocta-25-dienoxy-3-methoxyphenylprop-2-en-1-ol.jpg "2D Structure of 3-[4-(7-Hydroperoxy-3,7-dimethylocta-2,5-dienoxy)-3-methoxyphenyl]prop-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 97.12% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.79% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.95% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.36% | 92.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.40% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.08% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.27% | 89.62% |
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.
To see more specific details click the taxa you are interested in.
| Ligularia duciformis |
| PubChem | 162868720 |
| LOTUS | LTS0156041 |
| wikiData | Q105382061 |