6-Methoxy-7-hydroxy-8-acetylcumarin

Details

• Internal ID: fba6c860-6b43-42cf-955b-496ef1f620d6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 8-acetyl-7-hydroxy-6-methoxychromen-2-one
• SMILES (Canonical): CC(=O)C1=C2C(=CC(=C1O)OC)C=CC(=O)O2
• SMILES (Isomeric): CC(=O)C1=C2C(=CC(=C1O)OC)C=CC(=O)O2
• InChI: InChI=1S/C12H10O5/c1-6(13)10-11(15)8(16-2)5-7-3-4-9(14)17-12(7)10/h3-5,15H,1-2H3
• InChI Key: VCMUBLHHEMUBDM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₅
• Molecular Weight: 234.20 g/mol
• Exact Mass: 234.05282342 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.80

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	97.05%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.57%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.91%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.32%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.29%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.17%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.09%	94.42%

Plants that contains it

• Fraxinus floribunda

Cross-Links

• PubChem: 86002586
• LOTUS: LTS0132905
• wikiData: Q105283809