5-hydroxy-7-methoxy-2-methyl-6-(3-methylbut-2-enyloxy)-4H-chromen-4-one

Details

• Internal ID: 0d911e53-2b81-4b76-82e1-5904f2c6e07f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-7-methoxy-2-methyl-6-(3-methylbut-2-enoxy)chromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OCC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OCC=C(C)C)O
• InChI: InChI=1S/C16H18O5/c1-9(2)5-6-20-16-13(19-4)8-12-14(15(16)18)11(17)7-10(3)21-12/h5,7-8,18H,6H2,1-4H3
• InChI Key: JZYOYHBIFAROBY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.60

Synonyms

• BDBM50338668
• 5-hydroxy-7-methoxy-2-methyl-6-(3-methylbut-2-enyloxy)-4H-chromen-4-one

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	98.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.23%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	96.07%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.73%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.33%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.75%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.13%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.36%	94.75%

Plants that contains it

• Skimmia laureola

Cross-Links

• PubChem: 13845711
• LOTUS: LTS0097255
• wikiData: Q105137727