3-Butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

Details

• Internal ID: 37a43e0a-ecd8-4746-994e-296a1f8c53df
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
• SMILES (Canonical): CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
• SMILES (Isomeric): CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
• InChI: InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3
• InChI Key: ZZFPYEQIYOWDGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₅
• Molecular Weight: 242.27 g/mol
• Exact Mass: 242.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.20

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	97.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.52%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.79%	93.56%
CHEMBL1902	P62942	FK506-binding protein 1A	82.65%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.46%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.17%	95.89%

Plants that contains it

• Conioselinum anthriscoides

Cross-Links

• PubChem: 5315568
• NPASS: NPC118186