1-(6-Methoxy-2,2-dimethylchromen-5-yl)ethanol

Details

• Internal ID: 689c7096-609a-483f-b9ee-dbb558b1eb7a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(6-methoxy-2,2-dimethylchromen-5-yl)ethanol
• SMILES (Canonical): CC(C1=C(C=CC2=C1C=CC(O2)(C)C)OC)O
• SMILES (Isomeric): CC(C1=C(C=CC2=C1C=CC(O2)(C)C)OC)O
• InChI: InChI=1S/C14H18O3/c1-9(15)13-10-7-8-14(2,3)17-11(10)5-6-12(13)16-4/h5-9,15H,1-4H3
• InChI Key: OXOGIMIQUUDLGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.50%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	88.40%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.64%	90.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.62%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%

Plants that contains it

• Stevia mercedensis

Cross-Links

• PubChem: 91664793
• LOTUS: LTS0264169
• wikiData: Q105202818