Cyathiformine A

Details

• Internal ID: 6559f562-e2d1-464c-a653-5cd1d0d6878a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl (1R,4R,5S,6S)-5-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
• SMILES (Canonical): COC(=O)C1=CC(C(C2C1O2)O)OC(=C)C(=O)OC
• SMILES (Isomeric): COC(=O)C1=C[C@H]([C@@H]([C@H]2[C@@H]1O2)O)OC(=C)C(=O)OC
• InChI: InChI=1S/C12H14O7/c1-5(11(14)16-2)18-7-4-6(12(15)17-3)9-10(19-9)8(7)13/h4,7-10,13H,1H2,2-3H3/t7-,8+,9-,10+/m1/s1
• InChI Key: XDDVCQKECCSPCY-RGOKHQFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₇
• Molecular Weight: 270.23 g/mol
• Exact Mass: 270.07395278 g/mol
• Topological Polar Surface Area (TPSA): 94.60 Ų
• XlogP: -0.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	96.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	82.79%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.71%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	80.07%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10084474
• LOTUS: LTS0069871
• wikiData: Q77520316