Feruloylagmatine
PubChem CID: 46173376
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| Compound Synonyms | feruloylagmatine, N1-trans-Feruloylagmatine, 4-hydroxy-3-methoxycinnamoylagmatine, Feruloyl agmatine (isomer of 1607), (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, 188305-06-8, CHEBI:75544, CHEBI:86091, C18325, N-(4-guanidinobutyl)-4-hydroxy-3-methoxycinnamamide, Q27145385, Q27158889, 1-(trans-4'-hydroxy-3'-methoxycinnamoylamino)-4-guanidinobutane, N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Isolated from Triticum aestivum (wheat) exposed to low temps. N1-trans-Feruloylagmatine is found in wheat and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C15H22N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBMDAKWARMURDL-FNORWQNLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.72 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.258 |
| Synonyms | N1-trans-Feruloylagmatine |
| Substituent Name | Hydroxycinnamic acid or derivatives, Cinnamic acid amide, Methoxyphenol, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary carboxylic acid amide, Guanidine, Carboxamide group, Carboximidamide, Ether, Carboxylic acid derivative, Carboxylic acid amide, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Imine, Carbonyl group, Aromatic homomonocyclic compound |
| Compound Name | Feruloylagmatine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.169 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0843873818181815 |
| Inchi | InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN=C(N)N)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients