(2S,4R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol

Details

• Internal ID: 5bfece96-2182-4880-84b6-12190d381607
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavan-4-ols
• IUPAC Name: (2S,4R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
• SMILES (Canonical): C1C(C2=C(C=C(C=C2OC1C3=CC=C(C=C3)O)O)O)O
• SMILES (Isomeric): C1[C@H](C2=C(C=C(C=C2O[C@@H]1C3=CC=C(C=C3)O)O)O)O
• InChI: InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12-,13+/m1/s1
• InChI Key: RPKUCYSGAXIESU-OLZOCXBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 1.60

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	96.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.67%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.37%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.83%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.80%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL3194	P02766	Transthyretin	86.03%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.36%	94.45%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	83.80%	97.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.76%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.10%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.24%	95.56%

Plants that contains it

• Sinningia cardinalis

Cross-Links

• PubChem: 163008296
• LOTUS: LTS0083744
• wikiData: Q105242754