Coumarsabin

Details

• Internal ID: 04b87bea-88c3-4c84-8a74-e53f2ec260dd
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4,7-dimethoxy-3,5-dimethylchromen-2-one
• SMILES (Canonical): CC1=CC(=CC2=C1C(=C(C(=O)O2)C)OC)OC
• SMILES (Isomeric): CC1=CC(=CC2=C1C(=C(C(=O)O2)C)OC)OC
• InChI: InChI=1S/C13H14O4/c1-7-5-9(15-3)6-10-11(7)12(16-4)8(2)13(14)17-10/h5-6H,1-4H3
• InChI Key: ZMEDOYHRMAKLBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.30

Synonyms

• AKOS040734320
• 81421-66-1

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.96%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.66%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	85.88%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.80%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.92%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.47%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.88%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.84%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%

Plants that contains it

• Juniperus sabina
• Leucas inflata

Cross-Links

• PubChem: 86017483
• LOTUS: LTS0074756
• wikiData: Q105379387