(2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one

Details

• Internal ID: 94a9388d-d17c-42eb-b91a-9d93d738b284
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2S,7aS)-2-[(1S)-1-hydroxyethyl]-4,4,7a-trimethyl-5,7-dihydro-2H-1-benzofuran-6-one
• SMILES (Canonical): CC(C1C=C2C(CC(=O)CC2(O1)C)(C)C)O
• SMILES (Isomeric): C[C@@H]([C@@H]1C=C2[C@@](O1)(CC(=O)CC2(C)C)C)O
• InChI: InChI=1S/C13H20O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8,10,14H,6-7H2,1-4H3/t8-,10-,13-/m0/s1
• InChI Key: GQMVJMPTJNNDRV-FWDPORAESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.01%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.40%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.00%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.43%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.07%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.35%	85.11%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 163185175
• LOTUS: LTS0069936
• wikiData: Q105015464