Halleridone

Details

• Internal ID: 6c0e0a61-d72e-4103-a86d-d1eded424b39
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
• SMILES (Canonical): C1COC2C1(C=CC(=O)C2)O
• SMILES (Isomeric): C1COC2C1(C=CC(=O)C2)O
• InChI: InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2
• InChI Key: HSGPAWIMHOPPDA-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₃
• Molecular Weight: 154.16 g/mol
• Exact Mass: 154.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: -0.70

Synonyms

• 94535-01-0
• 3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
• SCHEMBL10523903
• DTXSID10915459
• AKOS032948562
• FS-7312
• 3a-hydroxy-3,3a,7,7a-tetrahydro-1-benzofuran-6(2H)-one
• 6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
• B0005-172240

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.23%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.12%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%

Plants that contains it

• Abeliophyllum distichum
• Calceolaria hypericina
• Cornus controversa
• Eurya japonica
• Forsythia suspensa
• Halleria lucida
• Incarvillea delavayi
• Incarvillea diffusa
• Incarvillea mairei
• Millingtonia hortensis
• Peltanthera floribunda
• Phyla nodiflora
• Tecoma capensis
• Teucrium decipiens

Cross-Links

• PubChem: 146831
• LOTUS: LTS0161953
• wikiData: Q82886463