[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 5a35e863-822c-49d5-98d4-566d2807ff5d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy]oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)OC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC)OC(=O)C=CC5=CC(=C(C(=C5)OC)OC)OC)CO)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)OC(=O)/C=C/C5=CC(=C(C(=C5)OC)OC)OC)CO)O)O)O
• InChI: InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3/b13-10+,14-11+,15-12+/t34-,35-,39-,40+,41-,45-,46+,47-,48+/m1/s1
• InChI Key: SAEYGRJAEJSGJJ-QUYOPLFDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₈O₂₃
• Molecular Weight: 1003.00 g/mol
• Exact Mass: 1002.33688809 g/mol
• Topological Polar Surface Area (TPSA): 291.00 Ų
• XlogP: 2.20

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	98.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.87%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.52%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.04%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.36%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.15%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.37%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.01%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	85.54%	92.98%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.86%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.67%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.08%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.77%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.24%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.04%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189369
• LOTUS: LTS0083263
• wikiData: Q105248818