7-Hydroxy-6-methoxy-5-methyl-4-methylsulfanylchromen-2-one

Details

• Internal ID: 686a780d-6c23-4ae7-a9e9-b240d481fde2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-6-methoxy-5-methyl-4-methylsulfanylchromen-2-one
• SMILES (Canonical): CC1=C(C(=CC2=C1C(=CC(=O)O2)SC)O)OC
• SMILES (Isomeric): CC1=C(C(=CC2=C1C(=CC(=O)O2)SC)O)OC
• InChI: InChI=1S/C12H12O4S/c1-6-11-8(4-7(13)12(6)15-2)16-10(14)5-9(11)17-3/h4-5,13H,1-3H3
• InChI Key: NQBRPBJKKBDRTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄S
• Molecular Weight: 252.29 g/mol
• Exact Mass: 252.04563003 g/mol
• Topological Polar Surface Area (TPSA): 81.10 Ų
• XlogP: 2.10

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	97.67%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.13%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.75%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.30%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.58%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	83.27%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.74%	99.15%

Plants that contains it

• Clutia abyssinica

Cross-Links

• PubChem: 14804148
• LOTUS: LTS0078666
• wikiData: Q105183695