Cis-N-Feruloyloctopamine
PubChem CID: 68976271
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| Compound Synonyms | Cis-N-Feruloyloctopamine, (Z)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, SCHEMBL4254659, CHEMBL2337114 |
|---|---|
| Topological Polar Surface Area | 99.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJSCHQMOTSXAKB-OQFOIZHKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.91 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.815 |
| Compound Name | Cis-N-Feruloyloctopamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1852824 |
| Inchi | InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3- |
| Smiles | COC1=C(C=CC(=C1)/C=C\C(=O)NCC(C2=CC=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all