p-Coumaroylagmatine
PubChem CID: 5280691
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | p-Coumaroylagmatine, 7295-86-5, (E)-p-coumaroylagmatine, 4-Hydroxycinnamoylagmatine, CHEMBL568603, CHEBI:86080, (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide, N-(4-Guanidinobutyl)-4-hydroxycinnamide, N-(4-guanidinobutyl)-4-hydroxycinnamamide, coumaroylagmatine, (E)-coumaroylagmatine, trans-coumaroylagmatine, trans-p-coumaroylagmatine, C04498, N1-trans-p-Coumaroylagmatine, SCHEMBL20291476, CHEBI:32818, BDBM50302541, Coumaroyl agmatine (isomer of 1297), N-(4-guanidinobutyl)-p-hydroxycinnamamide, (E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide, N-(4-guanidinobutyl)-3-(4-hydroxyphenyl)acrylamide, 1-(trans-4'-hydroxycinnamoylamino)-4-guanidinobutane, Q27104237, Q27158879, (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide, N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide, (2E)-N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | O=C/C=C/cccccc6))O)))))))NCCCCN=CN)N |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Isolated from barley seedlings. 4-Hydroxycinnamoylagmatine is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20N4O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | AKIHYQWCLCDMMI-VMPITWQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 4-Hydroxycinnamoylagmatine, cis-p-Coumaroylagmatine, N-(4-Guanidinobutyl)-4-hydroxycinnamamide, N-(4-Guanidinobutyl)-4-hydroxycinnamide, N1-trans-p-Coumaroylagmatine, (e)-Coumaroylagmatine, (e)-N-(4-Guanidinobutyl)-4-hydroxycinnamamide, 1-(trans-4'-Hydroxycinnamoylamino)-4-guanidinobutane, trans-Coumaroylagmatine, trans-p-Coumaroylagmatine, cis-P-Coumaroylagmatine, N1-trans-P-Coumaroylagmatine, p-coumaroylagmatine |
| Esol Class | Very soluble |
| Functional Groups | CN=C(N)N, c/C=C/C(=O)NC, cO |
| Compound Name | p-Coumaroylagmatine |
| Kingdom | Organic compounds |
| Exact Mass | 276.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.159 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCCN=C(N)N)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163