Di-feruloylspermidine

Details

• Internal ID: 674d2a57-c008-4add-a94e-11c9b9006622
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (E)-N-[4-(3-aminopropylamino)butyl]-3-(4-hydroxy-3-methoxyphenyl)-N-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enamide
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)N(CCCCNCCCN)C(=O)C=CC2=CC(=C(C=C2)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)N(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)CCCCNCCCN)O
• InChI: InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)30(17-4-3-15-29-16-5-14-28)27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,29,31-32H,3-5,14-17,28H2,1-2H3/b12-8+,13-9+
• InChI Key: XLJXDBAXSFXJOY-QHKWOANTSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₅N₃O₆
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25258584 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.60

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	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.64%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.41%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	95.74%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.04%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	91.63%	90.20%
CHEMBL3194	P02766	Transthyretin	87.66%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.96%	89.62%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.51%	98.11%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.54%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.37%	90.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.13%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.79%	95.50%

Plants that contains it

• Corylus avellana
• Dianthus caryophyllus

Cross-Links

• PubChem: 129664291
• LOTUS: LTS0194219
• wikiData: Q105330021