1-[(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methyl]pyrrolidine-2-carboxylic acid
| Internal ID | 8d2099a3-8214-455a-9def-16f58d4efe59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 1-[(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CC12CCC3C(C(=O)OC3C1C(=C)CCC2O)CN4CCCC4C(=O)O |
| SMILES (Isomeric) | CC12CCC3C(C(=O)OC3C1C(=C)CCC2O)CN4CCCC4C(=O)O |
| InChI | InChI=1S/C20H29NO5/c1-11-5-6-15(22)20(2)8-7-12-13(19(25)26-17(12)16(11)20)10-21-9-3-4-14(21)18(23)24/h12-17,22H,1,3-10H2,2H3,(H,23,24) |
| InChI Key | KTROAXMUYHQRSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H29NO5 |
| Molecular Weight | 363.40 g/mol |
| Exact Mass | 363.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 1-[(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/32f59410-86a1-11ee-a841-753a54f231b5.jpg "2D Structure of 1-[(6-hydroxy-5a-methyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-3-yl)methyl]pyrrolidine-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.54% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.86% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.46% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.94% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.89% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.95% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.52% | 98.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.41% | 95.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.58% | 94.78% |
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.
| Aucklandia costus |
| Premna odorata |
| PubChem | 85134277 |
| LOTUS | LTS0128948 |
| wikiData | Q104971442 |