2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid
| Internal ID | 0730fc8b-0a51-4b86-b567-127c7e8b993c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO6/c1-9-7-15(23)17(11(3)19(24)25)18(16-10(2)14(22)8-12(9)16)27-20(26)13-5-4-6-21-13/h12-18,21-23H,1-8H2,(H,24,25)/t12-,13-,14-,15-,16-,17+,18+/m0/s1 |
| InChI Key | HDPVXRRHYPQQSU-MJRVHVRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H27NO6 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/98ae7040-858c-11ee-9b58-b1ccc1acf102.jpg "2D Structure of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.85% | 95.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.04% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.48% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.28% | 97.21% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.73% | 95.51% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.07% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.01% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.30% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.95% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.69% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.91% | 95.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.47% | 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.
| Saussurea laniceps |
| PubChem | 163049007 |
| LOTUS | LTS0039021 |
| wikiData | Q105026483 |