Brachystemidine A

Details

Top
Internal ID 4e7fec19-173e-4466-843d-b05a3ce1d726
Taxonomy Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
IUPAC Name [(5S)-5-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate
SMILES (Canonical) COC1CCC(=O)N1C2C=C(CO2)COC(=O)C3=CC=CN3
SMILES (Isomeric) COC1CCC(=O)N1[C@@H]2C=C(CO2)COC(=O)C3=CC=CN3
InChI InChI=1S/C15H18N2O5/c1-20-13-5-4-12(18)17(13)14-7-10(8-21-14)9-22-15(19)11-3-2-6-16-11/h2-3,6-7,13-14,16H,4-5,8-9H2,1H3/t13?,14-/m0/s1
InChI Key BPMLAWBYBLOCCU-KZUDCZAMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18N2O5
Molecular Weight 306.31 g/mol
Exact Mass 306.12157168 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 0.00

Synonyms

Top
CHEBI:69771
CHEMBL1813224
Q27138113
[(5S)-5-(2-methoxy-5-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate

2D Structure

Top
2D Structure of Brachystemidine A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.44% 91.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.12% 97.28%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.68% 94.00%
CHEMBL4072 P07858 Cathepsin B 83.06% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.39% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.06% 86.33%

Plants that contains it

Top
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.
Brachystemma calycinum

Cross-Links

Top
PubChem 10892118
LOTUS LTS0250909
wikiData Q27138113