[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: f21b5eff-6fe8-47ca-b8f5-75a52dba395f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC=C(C=C4)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC=C(C=C4)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C38H42O17/c1-19-31(46)32(47)33(48)38(52-19)55-36-34(49)37(50-15-14-22-5-11-25(41)27(43)17-22)53-28(18-51-29(44)12-6-20-2-8-23(39)9-3-20)35(36)54-30(45)13-7-21-4-10-24(40)26(42)16-21/h2-13,16-17,19,28,31-43,46-49H,14-15,18H2,1H3
• InChI Key: VAYFIQLBOLLONO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂O₁₇
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.24219987 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 1.80

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	99.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.84%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.06%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3194	P02766	Transthyretin	95.29%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.89%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.85%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.91%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.75%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.25%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.51%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.95%	97.36%
CHEMBL4208	P20618	Proteasome component C5	85.94%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.67%	80.78%
CHEMBL226	P30542	Adenosine A1 receptor	85.34%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.38%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.73%	91.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.55%	96.95%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.29%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.08%	90.71%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.19%	96.37%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.16%	85.00%

Plants that contains it

• Globularia alypum

Cross-Links

• PubChem: 163008302
• LOTUS: LTS0080263
• wikiData: Q105283074