1-(4-Hydroxy-2,2-dimethylchroman-6-yl)ethan-1-one

Details

• Internal ID: 60d4a04f-9f7c-4a29-b4c4-6bafca29d561
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC2=C(C=C1)OC(CC2O)(C)C
• SMILES (Isomeric): CC(=O)C1=CC2=C(C=C1)OC(CC2O)(C)C
• InChI: InChI=1S/C13H16O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6,11,15H,7H2,1-3H3
• InChI Key: RNNQKZPVFGNIMY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.50

Synonyms

• 1-(4-Hydroxy-2,2-dimethylchroman-6-yl)ethan-1-one
• starbld0024289
• 1-(4-hydroxy-2,2-dimethyl-chroman-6-yl)-ethanone

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	94.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.12%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.12%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.02%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%

Plants that contains it

• Senecio nutans

Cross-Links

• PubChem: 129887688
• LOTUS: LTS0192174
• wikiData: Q105241609