Cedrecoumarin A

Details

• Internal ID: 24af79d8-f62b-41a5-b409-ca9546b26f1f
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 5-hydroxy-3,3-dimethylpyrano[3,2-f]chromen-8-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C(=CC3=C2C=CC(=O)O3)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C(=CC3=C2C=CC(=O)O3)O)C
• InChI: InChI=1S/C14H12O4/c1-14(2)6-5-9-8-3-4-12(16)17-11(8)7-10(15)13(9)18-14/h3-7,15H,1-2H3
• InChI Key: OGTYTYOKQRCQEM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50

Synonyms

• CHEMBL491519
• InChI=1/C14H12O4/c1-14(2)6-5-9-8-3-4-12(16)17-11(8)7-10(15)13(9)18-14/h3-7,15H,1-2H

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	99.41%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.55%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.65%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.89%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.46%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	81.76%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%

Plants that contains it

• Cedrelopsis grevei
• Clematis chinensis

Cross-Links

• PubChem: 10263845
• LOTUS: LTS0215022
• wikiData: Q105191852