Epimesquitol-4alpha-ol 4-ethyl ether

Details

• Internal ID: f491e49c-aaad-40bd-9a2f-36721fe5f477
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Leucoanthocyanidins
• IUPAC Name: (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-ethoxy-3,4-dihydro-2H-chromene-3,7,8-triol
• SMILES (Canonical): CCOC1C(C(OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
• SMILES (Isomeric): CCO[C@H]1[C@H]([C@H](OC2=C1C=CC(=C2O)O)C3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C17H18O7/c1-2-23-16-9-4-6-11(19)13(21)17(9)24-15(14(16)22)8-3-5-10(18)12(20)7-8/h3-7,14-16,18-22H,2H2,1H3/t14-,15+,16+/m0/s1
• InChI Key: NQOFTXRHCNWFGZ-ARFHVFGLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.20

Synonyms

• CHEBI:184550
• LMPK12020196
• (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-ethoxy-3,4-dihydro-2H-chromene-3,7,8-triol

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	98.50%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.09%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.74%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.27%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.96%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.24%	99.17%

Plants that contains it

• Acacia melanoxylon

Cross-Links

• PubChem: 21676333
• LOTUS: LTS0228529
• wikiData: Q76512079