(1R,2S,4aR,8aS)-1-[(E)-3-(acetyloxymethyl)-4-carboxybut-3-enyl]-5,5,8a-trimethyl-1,2,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
| Internal ID | 2b637083-e2d6-46df-aee9-61052bcf6d27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2S,4aR,8aS)-1-[(E)-3-(acetyloxymethyl)-4-carboxybut-3-enyl]-5,5,8a-trimethyl-1,2,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)OCC(=CC(=O)O)CCC1C(C=CC2C1(CCCC2(C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1[C@H](C=C[C@H]2[C@]1(CCCC2(C)C)C)C(=O)O |
| InChI | InChI=1S/C22H32O6/c1-14(23)28-13-15(12-19(24)25)6-8-17-16(20(26)27)7-9-18-21(2,3)10-5-11-22(17,18)4/h7,9,12,16-18H,5-6,8,10-11,13H2,1-4H3,(H,24,25)(H,26,27)/b15-12+/t16-,17+,18+,22-/m0/s1 |
| InChI Key | FPDJDCMZKOAFLL-QESBKYHYSA-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 | 4.70 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4aR,8aS)-1-[(E)-3-(acetyloxymethyl)-4-carboxybut-3-enyl]-5,5,8a-trimethyl-1,2,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30fc8eb0-8641-11ee-a02c-2b916fac8c37.jpg "2D Structure of (1R,2S,4aR,8aS)-1-[(E)-3-(acetyloxymethyl)-4-carboxybut-3-enyl]-5,5,8a-trimethyl-1,2,4a,6,7,8-hexahydronaphthalene-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.39% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.87% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.70% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.02% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.56% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.46% | 95.56% |
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 | 162847325 |
| LOTUS | LTS0080362 |
| wikiData | Q104999101 |