3,5,7-Trihydroxy-4-oxo-2-phenylchromene-8-sulfonic acid

Details

• Internal ID: 9628ef4a-d351-4866-a3fe-933ea0e505df
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 3,5,7-trihydroxy-4-oxo-2-phenylchromene-8-sulfonic acid
• SMILES (Canonical): C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)S(=O)(=O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)S(=O)(=O)O)O
• InChI: InChI=1S/C15H10O8S/c16-8-6-9(17)15(24(20,21)22)14-10(8)11(18)12(19)13(23-14)7-4-2-1-3-5-7/h1-6,16-17,19H,(H,20,21,22)
• InChI Key: ZPOBELHBZBSSQM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₈S
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.00963845 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 2.20

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	99.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.29%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.22%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	86.78%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.35%	99.15%

Plants that contains it

• Phyllanthus virgatus

Cross-Links

• PubChem: 10738015
• LOTUS: LTS0223669
• wikiData: Q105381063