Senkyunolide E

Details

• Internal ID: a9a07837-d02c-4e77-912b-9c6b8396038a
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones
• IUPAC Name: (3Z)-3-(2-hydroxybutylidene)-2-benzofuran-1-one
• SMILES (Canonical): CCC(C=C1C2=CC=CC=C2C(=O)O1)O
• SMILES (Isomeric): CCC(/C=C\1/C2=CC=CC=C2C(=O)O1)O
• InChI: InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3/b11-7-
• InChI Key: RAGLCXMIVOLFJJ-XFFZJAGNSA-N
• Popularity: 78 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90

Synonyms

• 94530-83-3
• (3Z)-3-(2-hydroxybutylidene)-2-benzofuran-1-one
• SenkyunolideE
• (Z)-3-(2-Hydroxybutylidene)isobenzofuran-1(3H)-one
• SCHEMBL11967639
• AKOS040762957

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
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.11%	99.23%

Plants that contains it

• Angelica acutiloba
• Angelica sinensis
• Levisticum officinale

Cross-Links

• PubChem: 11830530
• LOTUS: LTS0173938
• wikiData: Q104389160