Eriosematin A

Details

• Internal ID: bf1c9130-acaf-45ef-9a10-9694fd2d5900
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=CO2)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=CO2)C
• InChI: InChI=1S/C14H14O4/c1-8(2)3-4-9-11(16)7-12(17)13-10(15)5-6-18-14(9)13/h3,5-7,16-17H,4H2,1-2H3
• InChI Key: FQSPUXNQUUIUQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30

Synonyms

• 175448-02-9
• 5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
• FS-7801
• 5,7-Dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

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
CHEMBL1951	P21397	Monoamine oxidase A	99.05%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.02%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.06%	89.34%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.93%	91.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.67%	90.71%

Plants that contains it

• Eriosema tuberosum

Cross-Links

• PubChem: 10399655
• LOTUS: LTS0204035
• wikiData: Q104999839