3-Butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

Details

• Internal ID: 1787e6e5-9ab8-4d45-a1cd-1e552d635f4b
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butylidene-6-hydroxy-7-methoxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
• SMILES (Canonical): CCCC=C1C2=C(C(C(CC2)O)OC)C(=O)O1
• SMILES (Isomeric): CCCC=C1C2=C(C(C(CC2)O)OC)C(=O)O1
• InChI: InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3
• InChI Key: XJEUNELMMQEXLN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.10

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
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.63%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.92%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.75%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.34%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%

Plants that contains it

• Angelica sinensis

Cross-Links

• PubChem: 75048850
• LOTUS: LTS0075310
• wikiData: Q105328905