3,4,6-trihydroxy-1-oxo-3H-2-benzouran-5-carbaldehyde

Details

• Internal ID: c53c6cda-de22-4d0d-99ed-699d8bb524ff
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3S)-3,4,6-trihydroxy-1-oxo-3H-2-benzofuran-5-carbaldehyde
• SMILES (Canonical): C1=C2C(=C(C(=C1O)C=O)O)C(OC2=O)O
• SMILES (Isomeric): C1=C2C(=C(C(=C1O)C=O)O)[C@H](OC2=O)O
• InChI: InChI=1S/C9H6O6/c10-2-4-5(11)1-3-6(7(4)12)9(14)15-8(3)13/h1-2,9,11-12,14H/t9-/m0/s1
• InChI Key: DSGMNZPWOONSDF-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₆
• Molecular Weight: 210.14 g/mol
• Exact Mass: 210.01643791 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.10

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	98.71%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.47%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.35%	93.40%
CHEMBL3194	P02766	Transthyretin	80.05%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162871013
• LOTUS: LTS0199328
• wikiData: Q104987827