(4R)-2-(3,4-dihydroxyphenyl)-4H-chromene-4,7,8-triol

Details

• Internal ID: d4243b75-f8e1-476d-a7f5-e95776830856
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 8-hydroxyflavonoids
• IUPAC Name: (4R)-2-(3,4-dihydroxyphenyl)-4H-chromene-4,7,8-triol
• SMILES (Canonical): C1=CC(=C(C=C1C2=CC(C3=C(O2)C(=C(C=C3)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C[C@H](C3=C(O2)C(=C(C=C3)O)O)O)O)O
• InChI: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,11,16-20H/t11-/m1/s1
• InChI Key: GMEQGBZGUVVVRH-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.40

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	98.86%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.44%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.50%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.05%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.85%	98.11%

Plants that contains it

• Acacia cyperophylla

Cross-Links

• PubChem: 162964016
• LOTUS: LTS0071069
• wikiData: Q105011733