coumaroyl(3-OH)(-6)Glc(b)-O-Ph(2-CH2OH)

Details

• Internal ID: 87dc95d3-f55f-465f-a47f-3a20836fa7c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
• InChI: InChI=1S/C22H24O10/c23-10-13-3-1-2-4-16(13)31-22-21(29)20(28)19(27)17(32-22)11-30-18(26)8-6-12-5-7-14(24)15(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-6+/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: CFMNFEVZASGCCI-CKNMYDPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 166.00 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	99.85%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.34%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.70%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.04%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.18%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.61%	99.17%
CHEMBL3194	P02766	Transthyretin	89.47%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.89%	96.61%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.57%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.47%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.89%	83.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.29%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.76%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.15%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.88%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.04%	99.15%
CHEMBL2581	P07339	Cathepsin D	80.18%	98.95%

Plants that contains it

• Alangium chinense

Cross-Links

• PubChem: 101702500
• LOTUS: LTS0062193
• wikiData: Q104956740