(3aR,7aS)-Hexahydro-3a-hydroxy-6(2H)-benzofuranone

Details

• Internal ID: 174cfe50-85aa-4902-805c-1261ef19cbbc
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one
• SMILES (Canonical): C1CC2(CCOC2CC1=O)O
• SMILES (Isomeric): C1CC2(CCOC2CC1=O)O
• InChI: InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2
• InChI Key: ZCBQZDMJIVJQLX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₃
• Molecular Weight: 156.18 g/mol
• Exact Mass: 156.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: -0.70

Synonyms

• 189264-44-6
• (3aR,7aS)-Hexahydro-3a-hydroxy-6(2H)-benzofuranone
• 3a-Hydroxyhexahydrobenzofuran-6(2H)-one
• FT-0697870
• FT-0697894
• 1824193-65-8

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	95.82%	91.11%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.82%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.27%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.85%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.79%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.28%	96.09%

Plants that contains it

• Clerodendrum indicum
• Incarvillea mairei
• Millingtonia hortensis

Cross-Links

• PubChem: 11412510
• LOTUS: LTS0211136
• wikiData: Q105370958