(E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | 9f934d9a-cd67-4c9c-99da-ce3f9fd79733 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CCC(=CC(=O)O)C)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/C(=O)O)/C)(CC[C@@H](C2(C)C)OC(=O)C)C |
| InChI | InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h8,13,17-19H,7,9-12H2,1-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1 |
| InChI Key | JAOSZJFNMXPMLX-BULWIKRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| BDBM50049428 |
![2D Structure of (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/56a6fac0-8615-11ee-b86f-9de1b6d229dc.jpg "2D Structure of (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-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 | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.06% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.81% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.71% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.68% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.34% | 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.
| Solidago canadensis |
| Solidago sempervirens |
| PubChem | 118708141 |
| LOTUS | LTS0265261 |
| wikiData | Q105123907 |