(7-Hydroxy-2-oxo-6-sulfooxychromen-8-yl) hydrogen sulfate

Details

• Internal ID: b68b78cb-57e3-4974-93f8-64fff5a72aa4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: (7-hydroxy-2-oxo-6-sulfooxychromen-8-yl) hydrogen sulfate
• SMILES (Canonical): C1=CC(=O)OC2=C(C(=C(C=C21)OS(=O)(=O)O)O)OS(=O)(=O)O
• SMILES (Isomeric): C1=CC(=O)OC2=C(C(=C(C=C21)OS(=O)(=O)O)O)OS(=O)(=O)O
• InChI: InChI=1S/C9H6O11S2/c10-6-2-1-4-3-5(19-21(12,13)14)7(11)9(8(4)18-6)20-22(15,16)17/h1-3,11H,(H,12,13,14)(H,15,16,17)
• InChI Key: FODDTQROQGZLIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₁₁S₂
• Molecular Weight: 354.30 g/mol
• Exact Mass: 353.93515335 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -0.30

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.06%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.25%	95.56%
CHEMBL3194	P02766	Transthyretin	87.02%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.22%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.68%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.17%	94.42%

Plants that contains it

• Pelargonium sidoides

Cross-Links

• PubChem: 25051519
• LOTUS: LTS0083647
• wikiData: Q104998711