(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 9f3b9f11-2b49-4c4d-a389-a054e867833b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)O)O)O)O
• InChI: InChI=1S/C15H12O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,13-14,16-18,20-21H/t13-,14+/m0/s1
• InChI Key: MBLFTUVXKRACOC-UONOGXRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₇
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.05830272 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.90

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
CHEMBL1951	P21397	Monoamine oxidase A	99.86%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.70%	99.15%
CHEMBL3194	P02766	Transthyretin	83.66%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.08%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.10%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.86%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.10%	93.40%

Plants that contains it

• Acacia confusa
• Acacia melanoxylon

Cross-Links

• PubChem: 21721859
• LOTUS: LTS0209898
• wikiData: Q105160834