[(2R,3R)-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate

Details

• Internal ID: 470ac19a-eb3c-4369-b585-18b39120c427
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones > Flavanonols
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
• InChI: InChI=1S/C18H16O6/c1-9-12(20)8-13-14(15(9)21)16(22)18(23-10(2)19)17(24-13)11-6-4-3-5-7-11/h3-8,17-18,20-21H,1-2H3/t17-,18+/m1/s1
• InChI Key: IHYMQFQVBLRPPH-MSOLQXFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.10

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	98.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.40%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.06%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.57%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.99%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.41%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.92%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.03%	95.50%

Plants that contains it

• Pinus morrisonicola

Cross-Links

• PubChem: 129682810
• LOTUS: LTS0074336
• wikiData: Q105113316