1-(5,7,8-Trimethoxy-2,2-dimethylchromen-6-yl)ethanol

Details

• Internal ID: b40db379-4c64-462d-9569-53fa4825543f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-(5,7,8-trimethoxy-2,2-dimethylchromen-6-yl)ethanol
• SMILES (Canonical): CC(C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC)O
• SMILES (Isomeric): CC(C1=C(C2=C(C(=C1OC)OC)OC(C=C2)(C)C)OC)O
• InChI: InChI=1S/C16H22O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-9,17H,1-6H3
• InChI Key: UBNAMJCLZOWSTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.20 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.68%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.40%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.79%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%

Plants that contains it

• Melicope pteleifolia

Cross-Links

• PubChem: 21604172
• LOTUS: LTS0061556
• wikiData: Q105269499