3-[3,5-Diethyl-5-(4-ethyl-2-methylocta-1,5-dienyl)dioxolan-3-yl]prop-2-enoic acid
| Internal ID | 61eb01d4-b606-4e74-934c-7d4c90b954ab |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroperoxy fatty acids |
| IUPAC Name | 3-[3,5-diethyl-5-(4-ethyl-2-methylocta-1,5-dienyl)dioxolan-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | CCC=CC(CC)CC(=CC1(CC(OO1)(CC)C=CC(=O)O)CC)C |
| SMILES (Isomeric) | CCC=CC(CC)CC(=CC1(CC(OO1)(CC)C=CC(=O)O)CC)C |
| InChI | InChI=1S/C21H34O4/c1-6-10-11-18(7-2)14-17(5)15-21(9-4)16-20(8-3,24-25-21)13-12-19(22)23/h10-13,15,18H,6-9,14,16H2,1-5H3,(H,22,23) |
| InChI Key | LPSSNYLPAQXPPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of 3-[3,5-Diethyl-5-(4-ethyl-2-methylocta-1,5-dienyl)dioxolan-3-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-35-diethyl-5-4-ethyl-2-methylocta-15-dienyldioxolan-3-ylprop-2-enoic-acid.jpg "2D Structure of 3-[3,5-Diethyl-5-(4-ethyl-2-methylocta-1,5-dienyl)dioxolan-3-yl]prop-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.80% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.95% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.34% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.18% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.68% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.29% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.24% | 97.50% |
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.
| Dryopteris hawaiiensis |
| PubChem | 73809143 |
| LOTUS | LTS0078572 |
| wikiData | Q105380073 |