[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: b8d0dd1f-4507-4bc8-9afe-1434024227bd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC=C(C(=C1)O)OC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
• InChI: InChI=1S/C21H22O10/c22-10-16-20(31-17(26)8-6-11-5-7-12(23)14(25)9-11)18(27)19(28)21(30-16)29-15-4-2-1-3-13(15)24/h1-9,16,18-25,27-28H,10H2/t16-,18-,19-,20-,21-/m1/s1
• InChI Key: VKMIKZMFCMZTKS-GHRYLNIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.80

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	99.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.69%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.60%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.06%	96.00%
CHEMBL3194	P02766	Transthyretin	90.15%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.52%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.93%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.34%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	85.23%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	83.96%	91.49%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.45%	80.78%
CHEMBL2581	P07339	Cathepsin D	81.40%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%

Plants that contains it

• Xylosma longifolia

Cross-Links

• PubChem: 163043542
• LOTUS: LTS0197519
• wikiData: Q105287866