3-(Acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid
| Internal ID | 1d38396a-d597-4ce3-8b8e-a48d9fe82357 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-(acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid |
| SMILES (Canonical) | CC(=O)OCC(=CC(=O)O)CCC1C(=CCC2C1(CCCC2(C)C)C)CO |
| SMILES (Isomeric) | CC(=O)OCC(=CC(=O)O)CCC1C(=CCC2C1(CCCC2(C)C)C)CO |
| InChI | InChI=1S/C22H34O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12,18-19,23H,5-6,8-11,13-14H2,1-4H3,(H,25,26) |
| InChI Key | OEWYXUOBTOXNMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.10 |
| 3-(Acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid |
![2D Structure of 3-(Acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6fe78270-8556-11ee-9831-337e2637ac3f.jpg "2D Structure of 3-(Acetyloxymethyl)-5-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]pent-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.99% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.80% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.42% | 95.50% |
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.
| Acritopappus confertus |
| PubChem | 85503106 |
| LOTUS | LTS0072948 |
| wikiData | Q105190631 |