Trihydroxycoumarin

Details

• Internal ID: eeb9094a-08ff-4862-8bbf-20574009b59c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins
• IUPAC Name: 3,4,5-trihydroxychromen-2-one
• SMILES (Canonical): C1=CC(=C2C(=C1)OC(=O)C(=C2O)O)O
• SMILES (Isomeric): C1=CC(=C2C(=C1)OC(=O)C(=C2O)O)O
• InChI: InChI=1S/C9H6O5/c10-4-2-1-3-5-6(4)7(11)8(12)9(13)14-5/h1-3,10-12H
• InChI Key: RKFNMGWLDGIONW-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₅
• Molecular Weight: 194.14 g/mol
• Exact Mass: 194.02152329 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.30

Synonyms

• trihydroxycoumarin
• tri-hydroxy coumarin
• SCHEMBL471846
• SCHEMBL5579503
• SCHEMBL31457155

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	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.64%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.94%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.34%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.17%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.49%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 54712514
• LOTUS: LTS0082396
• wikiData: Q105238411