(3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

Details

• Internal ID: 2f7775f5-86ff-4cdd-88eb-010c5b1959a8
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (3S,6R,7R)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1
• SMILES (Isomeric): CCCC[C@H]1C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1
• InChI: InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9+,11+/m1/s1
• InChI Key: AXRIHSJZHOTGAE-YWVKMMECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50

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	95.56%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.78%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.93%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 15138553
• LOTUS: LTS0071588
• wikiData: Q104920729