(2S)-1-[[(3aS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
| Internal ID | 8e97787f-ac0b-4723-b469-841745710193 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (2S)-1-[[(3aS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | C=C1CCC2C(C(=O)OC2C3C1CCC3=C)CN4CCCC4C(=O)O |
| SMILES (Isomeric) | C=C1CC[C@H]2C(C(=O)OC2C3C1CCC3=C)CN4CCC[C@H]4C(=O)O |
| InChI | InChI=1S/C20H27NO4/c1-11-5-8-14-15(10-21-9-3-4-16(21)19(22)23)20(24)25-18(14)17-12(2)6-7-13(11)17/h13-18H,1-10H2,(H,22,23)/t13?,14-,15?,16-,17?,18?/m0/s1 |
| InChI Key | XXYMNUOJMDOHBS-GKHKXDQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO4 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (2S)-1-[[(3aS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e1968c90-85e8-11ee-81c3-13b2651b2a8a.jpg "2D Structure of (2S)-1-[[(3aS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-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 | 96.38% | 97.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.85% | 91.76% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.13% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.81% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.86% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.49% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.31% | 94.78% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.06% | 98.33% |
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.
| Aucklandia costus |
| PubChem | 5321145 |
| LOTUS | LTS0235378 |
| wikiData | Q105344280 |