Trihydroxyferuloyl spermidine

Details

• Internal ID: 04c97340-2c43-4ff3-98cd-37cb7ca0aae0
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (E)-3-(3,4-dihydroxy-5-methoxyphenyl)-N-[4-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide
• SMILES (Canonical): COC1=CC(=CC(=C1O)O)C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC(=C(C(=C2)OC)O)O)C(=O)C=CC3=CC(=C(C(=C3)OC)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)O)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O
• InChI: InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/b10-7+,11-8+,12-9+
• InChI Key: YVLXSHWZFBDIEL-SRDSWEMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₃N₃O₁₂
• Molecular Weight: 721.70 g/mol
• Exact Mass: 721.28467382 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 3.50

Synonyms

• CHEBI:81480
• N1,N5,N10-Tri(hydroxyferuloyl) spermidine
• N,N',N''-tris-(5-hydroxyferuloyl)spermidine
• N1,N5,N10-Tri-(hydroxyferuloyl)-spermidine
• C18072
• N1,N5,N10-tris-(5-hydroxyferuloyl)spermidine
• Q27155407

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.22%	96.00%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.63%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.19%	85.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.00%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	86.95%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.19%	90.71%
CHEMBL3194	P02766	Transthyretin	83.90%	90.71%
CHEMBL4208	P20618	Proteasome component C5	83.47%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.47%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.23%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.87%	98.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.71%	94.33%
CHEMBL2424	Q04760	Glyoxalase I	81.21%	91.67%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44237218
• LOTUS: LTS0043594
• wikiData: Q27155407