methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
| Internal ID | 3a005708-6156-49eb-a1ec-360a9f3df654 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate |
| SMILES (Canonical) | CC12C(CCO1)C(=O)NC2(C(C3CCCC=C3)O)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12[C@@H](CCO1)C(=O)N[C@@]2([C@H]([C@H]3CCCC=C3)O)C(=O)OC |
| InChI | InChI=1S/C16H23NO5/c1-15-11(8-9-22-15)13(19)17-16(15,14(20)21-2)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1 |
| InChI Key | WDIRUGQHYYJBHM-BFPXCNAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H23NO5 |
| Molecular Weight | 309.36 g/mol |
| Exact Mass | 309.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/47cae2a0-85eb-11ee-847f-99a2dd722dfe.jpg "2D Structure of methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.77% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.23% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.06% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.55% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.51% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.42% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.33% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.43% | 97.28% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.31% | 80.96% |
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.
| Hofmeisteria schaffneri |
| PubChem | 11301327 |
| LOTUS | LTS0221111 |
| wikiData | Q104074042 |