Multiforisin B

Details

• Internal ID: 243db23e-50ee-4f39-aecf-90878159a8d1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: [5-formyl-4-methoxy-2-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]methyl acetate
• SMILES (Canonical): CC=CC1=C(C(=C(C(=O)O1)COC(=O)C)OC)C=O
• SMILES (Isomeric): C/C=C/C1=C(C(=C(C(=O)O1)COC(=O)C)OC)C=O
• InChI: InChI=1S/C13H14O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-6H,7H2,1-3H3/b5-4+
• InChI Key: OEJSTEMKJGRPOJ-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.40

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.90%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.39%	98.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.99%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.84%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.47%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.01%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.20%	89.00%

Plants that contains it

• Trifolium alexandrinum

Cross-Links

• PubChem: 10355536
• LOTUS: LTS0229661
• wikiData: Q105367215