2-[(2R,4aR,8aR)-4a-methyl-8-(propanoyloxymethyl)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
| Internal ID | 4a4748c9-8d71-461e-9346-8935869d5660 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2R,4aR,8aR)-4a-methyl-8-(propanoyloxymethyl)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CCC(=O)OCC1=CCCC2(C1CC(CC2)C(=C)C(=O)O)C |
| SMILES (Isomeric) | CCC(=O)OCC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C |
| InChI | InChI=1S/C18H26O4/c1-4-16(19)22-11-14-6-5-8-18(3)9-7-13(10-15(14)18)12(2)17(20)21/h6,13,15H,2,4-5,7-11H2,1,3H3,(H,20,21)/t13-,15+,18-/m1/s1 |
| InChI Key | ZCOQAQRMDNJJKD-QIIPPGSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O4 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4aR,8aR)-4a-methyl-8-(propanoyloxymethyl)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/172e5640-85f5-11ee-a2b1-0d294619561c.jpg "2D Structure of 2-[(2R,4aR,8aR)-4a-methyl-8-(propanoyloxymethyl)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.77% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.44% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.03% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
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.
| Cassinia uncata |
| PubChem | 163036676 |
| LOTUS | LTS0269621 |
| wikiData | Q105371337 |