Stellatin

Details

• Internal ID: cb39a57f-88fd-4adb-a49b-1d775a809f23
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O
• InChI: InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3
• InChI Key: PJCFJNHVNWMRPD-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.10

Synonyms

• 6-Methoxyeugenin
• Stellatin (C12)
• 5-Hydroxy-6,7-dimethoxy-2-methylchromone
• 62995-11-3
• UNII-816P6563TH
• 816P6563TH
• 5-Hydroxy-6,7-dimethoxy-2-methyl-4H-1-benzopyran-4-one
• 4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-methyl-
• CHEMBL1684136
• CHEBI:67369
• 5-hydroxy-6,7-dimethoxy-2-methyl-4H-chromen-4-one
• DTXSID101316849
• BDBM50338661
• Q27135827

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL221	P23219	Cyclooxygenase-1	22300 nM	IC50	PMID: 21345672
CHEMBL230	P35354	Cyclooxygenase-2	19700 nM	IC50	PMID: 21345672

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.48%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.45%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.48%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.24%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%

Plants that contains it

• Pisonia aculeata
• Pogostemon stellatus

Cross-Links

• PubChem: 53322523
• NPASS: NPC30647
• ChEMBL: CHEMBL1684136
• LOTUS: LTS0129965
• wikiData: Q27135827