7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxychromen-2-one

Details

• Internal ID: 55378f8d-8880-4611-a6f8-711f06857ce6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxychromen-2-one
• InChI: InChI=1S/C15H16O8/c1-20-14-8(4-2-7-3-5-10(17)23-13(7)14)21-15-12(19)11(18)9(6-16)22-15/h2-5,9,11-12,15-16,18-19H,6H2,1H3/t9-,11-,12-,15+/m1/s1
• InChI Key: YFWWPDXSQPDJRH-CGEWXTDFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₈
• Molecular Weight: 324.28 g/mol
• Exact Mass: 324.08451746 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 0.30

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.87%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.99%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.82%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.52%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.76%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	82.64%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.42%	99.23%

Plants that contains it

• Rhododendron lepidotum

Cross-Links

• PubChem: 163042574
• LOTUS: LTS0223763
• wikiData: Q105347871