Dihydro-N-Caffeoyltyramine
PubChem CID: 16119668
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| Compound Synonyms | Dihydro-N-Caffeoyltyramine, 9BS8U8P69Q, 501939-19-1, UNII-9BS8U8P69Q, 3,4-Dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)benzenepropanamide, Benzenepropanamide, 3,4-dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)-, dihydrocaffeoyltyramine, P-coumaric acid derivative 4, CHEMBL208465, SCHEMBL2378518, CHEBI:186951, 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide, 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanimidic acid |
|---|---|
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679, n.a. |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H19NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIYORZPRGANLCW-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.555 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.117 |
| Compound Name | Dihydro-N-Caffeoyltyramine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.404356763636364 |
| Inchi | InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22) |
| Smiles | C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all