(6r,7As)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one

Details

• Internal ID: 955d5aaa-f898-4c2e-97bc-509541f2b5a5
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (6R,7aS)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
• SMILES (Canonical): CC1(CC(CC2(C1=CC(=O)O2)C)O)C
• SMILES (Isomeric): C[C@]12C[C@@H](CC(C1=CC(=O)O2)(C)C)O
• InChI: InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m1/s1
• InChI Key: XEVQXKKKAVVSMW-HQJQHLMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00

Synonyms

• Isocalendin
• CHEMBL4216165
• SCHEMBL10181773
• XI170625
• (6r,7as)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5h-1-benzofuran-2-one
• (6R,7aS)-6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(relative)

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	97.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.72%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.98%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.69%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.43%	99.23%

Plants that contains it

• Capsicum annuum
• Cocculus carolinus
• Euphorbia maculata

Cross-Links

• PubChem: 12311357
• LOTUS: LTS0220994
• wikiData: Q105326710