(R)-isoochracinate A2

Details

Top
Internal ID 87d0a1e3-3bd9-4ac6-8b4c-2af23864c0be
Taxonomy Organoheterocyclic compounds > Benzofurans > Benzofuranones
IUPAC Name methyl 2-[(1R)-4-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetate
SMILES (Canonical) COC(=O)CC1C2=C(C(=CC=C2)O)C(=O)O1
SMILES (Isomeric) COC(=O)C[C@@H]1C2=C(C(=CC=C2)O)C(=O)O1
InChI InChI=1S/C11H10O5/c1-15-9(13)5-8-6-3-2-4-7(12)10(6)11(14)16-8/h2-4,8,12H,5H2,1H3/t8-/m1/s1
InChI Key XJDPLHFMBSHYTB-MRVPVSSYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H10O5
Molecular Weight 222.19 g/mol
Exact Mass 222.05282342 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 1.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (R)-isoochracinate A2

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.34% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.40% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.09% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.28% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.18% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.66% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.57% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.55% 92.62%

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.
There are no matching plants.

Cross-Links

Top
PubChem 139590694
LOTUS LTS0072176
wikiData Q105328892