(2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one

Details

• Internal ID: dd996e8b-6bdd-446a-bc1d-1840ed5a9318
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: (2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
• SMILES (Isomeric): C1=CC2=C(C=C1O)O[C@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)O)O)O
• InChI: InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15-/m0/s1
• InChI Key: VSJCDPYIMBSOKN-GJZGRUSLSA-N
• Popularity: 0 references 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.34%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.43%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.80%	89.00%
CHEMBL3194	P02766	Transthyretin	89.41%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.87%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.46%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.36%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.42%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.04%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 36690361
• LOTUS: LTS0197441
• wikiData: Q105292232