[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 2ac74fcb-6ca4-49a9-8317-a3b7bb0249bc
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C32H40O16/c1-15-26(40)28(42)27(41)24(45-15)14-44-30-29(48-25(39)8-5-17-3-6-19(35)21(37)11-17)23(13-33)47-32(31(30)46-16(2)34)43-10-9-18-4-7-20(36)22(38)12-18/h3-8,11-12,15,23-24,26-33,35-38,40-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24-,26-,27-,28+,29+,30-,31+,32+/m0/s1
• InChI Key: KJJKGAYHJMZKLA-DBDAIDROSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₆
• Molecular Weight: 680.60 g/mol
• Exact Mass: 680.23163518 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.00

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	99.66%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.79%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.57%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	94.63%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.66%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.27%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.13%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.91%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	90.44%	95.93%
CHEMBL3194	P02766	Transthyretin	90.31%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.51%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.03%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.22%	96.37%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.02%	80.78%
CHEMBL4208	P20618	Proteasome component C5	80.88%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.49%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.16%	95.89%

Plants that contains it

• Cistanche phelypaea

Cross-Links

• PubChem: 46228750
• NPASS: NPC476377
• ChEMBL: CHEMBL590300
• LOTUS: LTS0067718
• wikiData: Q105141861