Caffeoylferuloylspermidine
PubChem CID: 131751431
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| Compound Synonyms | Caffeoylferuloylspermidine, CHEBI:229855, (E)-3-(3,4-dihydroxyphenyl)-N-[3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butylamino]propyl]prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Description | Alkaloid from the pollen of Corylus avellana (filbert). Caffeoylferuloylspermidine is found in common hazelnut and nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-N-[3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butylamino]propyl]prop-2-enamide |
| Nih Violation | False |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C26H33N3O6 |
| Inchi Key | YUUGXIVVDZSRNR-MKICQXMISA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | Caffeoylferuloylspermidine, (2E)-3-(3,4-Dihydroxyphenyl)-N-{3-[(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)amino]propyl}prop-2-enimidate, N1-Caffeoyl-N10-feruloylspermidine |
| Compound Name | Caffeoylferuloylspermidine |
| Kingdom | Organic compounds |
| Exact Mass | 483.237 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 483.237 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Inchi | InChI=1S/C26H33N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-25(33)28-15-3-2-13-27-14-4-16-29-26(34)11-7-19-5-9-21(30)23(32)17-19/h5-12,17-18,27,30-32H,2-4,13-16H2,1H3,(H,28,33)(H,29,34)/b11-7+,12-8+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all