(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol

Details

• Internal ID: efe4ed94-c6a0-4ad1-8784-68711a729a0d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
• SMILES (Isomeric): CC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
• InChI: InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
• InChI Key: OVFYFAUQNYAGFX-RKQHYHRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₇
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.12090297 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -0.20

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	95.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	93.57%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.56%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.06%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.44%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.06%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.51%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.29%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.84%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	80.77%	93.18%

Plants that contains it

• Sarcococca coriacea
• Sargentodoxa cuneata

Cross-Links

• PubChem: 5321130
• NPASS: NPC118152