[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 4e75e545-70db-4e4e-a790-5ca5c146ce27
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C(=C3)OC)O)OC)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-15-34(53-33-31(44)30(43)28(41)22(13-35)50-33)32(29(42)23(14-36)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
• InChI Key: HHLIMSCPUJQAMX-OPSYHMPNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₁₉
• Molecular Weight: 754.70 g/mol
• Exact Mass: 754.23202911 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: 0.10

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	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.29%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.85%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.36%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.52%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.06%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.12%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.51%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.22%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.00%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.86%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.04%	94.33%
CHEMBL3194	P02766	Transthyretin	80.83%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.35%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

• Polygala amarella
• Polygaloides chamaebuxus

Cross-Links

• PubChem: 11968388
• LOTUS: LTS0207877
• wikiData: Q105028353