coumaroyl(-1)[coumaroyl(-3)][coumaroyl(-6)]Fruf(b2-1a)Gal

Details

• Internal ID: 59c4daf5-f054-47df-820d-3f915537143d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(O2)(COC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@](O2)(COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)O)O
• InChI: InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33+,34-,35+,36-,37+,38-,39+/m1/s1
• InChI Key: VJVCHSAJVKCENR-VZUQYTEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₀O₁₇
• Molecular Weight: 780.70 g/mol
• Exact Mass: 780.22654980 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: 1.90

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	98.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.30%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.03%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	90.58%	94.73%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.22%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.65%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL3194	P02766	Transthyretin	86.84%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.27%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.94%	85.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.51%	86.92%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 161318551
• LOTUS: LTS0073987
• wikiData: Q105287532