Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)-
PubChem CID: 89322
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| Compound Synonyms | 20375-37-5, Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)-, 3-(4-hydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, MFCD20260399, N-p-Cumaroyltyramin, (2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide, SCHEMBL2512193, DTXSID20942534, CHEBI:181326, NCI60_040967, SY110811, n-(4-hydroxyphenethyl)-4-hydroxybenzeneacrylamide, B2703-179669, 3-(4-Hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Description | P-coumaroyltyramine belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. P-coumaroyltyramine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). P-coumaroyltyramine can be found in a number of food items such as small-leaf linden, mamey sapote, pepper (c. frutescens), and beech nut, which makes P-coumaroyltyramine a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C17H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXGUTQNKCXHALN-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -2.95 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.883 |
| Compound Name | Cinnamamide, p-hydroxy-N-(p-hydroxyphenethyl)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 283.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.724384542857142 |
| Inchi | InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21) |
| Smiles | C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients