Dihydroxyferuloyl-sinapoyl spermidine
| Internal ID | 65f3a656-675b-4afa-8f0d-401ce0ccb7b3 |
| 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-(4-hydroxy-3,5-dimethoxyphenyl)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)OC)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)OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O |
| InChI | InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/b11-8+,12-9+,13-10+ |
| InChI Key | FDECXSCMWXHRNU-FOXWYSRTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H45N3O12 |
| Molecular Weight | 735.80 g/mol |
| Exact Mass | 735.30032388 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 3.80 |
| N,N'-bis-(5-hydroxyferuloyl)-N''-sinapoyl spermidine |
| N',N''-bis(5-hydroxyferuloyl)-N'''-sinapoylspermidine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 99.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.11% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.39% | 85.31% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.95% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.19% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.21% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.01% | 90.24% |
| CHEMBL3194 | P02766 | Transthyretin | 83.90% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.45% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 81.21% | 91.67% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.90% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Arabidopsis thaliana |
| PubChem | 44237378 |
| LOTUS | LTS0188538 |
| wikiData | Q76545910 |