(E)-5-[(1S,4S,4aR,8aS)-2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
| Internal ID | ad1a9ec7-d6a2-4830-adad-476324cb4302 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(1S,4S,4aR,8aS)-2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid |
| SMILES (Canonical) | CC(=O)OCC(=CC(=O)O)CCC1C(=CC(C2C1(CCCC2(C)C)C)O)C=O |
| SMILES (Isomeric) | CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1C(=C[C@@H]([C@H]2[C@]1(CCCC2(C)C)C)O)C=O |
| InChI | InChI=1S/C22H32O6/c1-14(24)28-13-15(10-19(26)27)6-7-17-16(12-23)11-18(25)20-21(2,3)8-5-9-22(17,20)4/h10-12,17-18,20,25H,5-9,13H2,1-4H3,(H,26,27)/b15-10+/t17-,18+,20-,22+/m1/s1 |
| InChI Key | XMWOVKVFIVCVPN-GJZFIBMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1S,4S,4aR,8aS)-2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/71beabe0-85cb-11ee-b1ce-d5fbee767757.jpg "2D Structure of (E)-5-[(1S,4S,4aR,8aS)-2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.70% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.78% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.21% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.61% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.36% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.32% | 83.82% |
| CHEMBL5028 | O14672 | ADAM10 | 84.97% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.00% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.85% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.89% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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 | 38358933 |
| LOTUS | LTS0171418 |
| wikiData | Q105331471 |