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(R)-N-Trans-Feruloyloctopamine

PubChem CID: 11151622

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Compound Synonyms (R)-N-trans-Feruloyloctopamine, CHEBI:67373, (E)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, N-[2-(R)-hydroxy-2-(4-hydroxy-phenyl)ethyl]-3-(4-hydroxy-3-methoxy-phenyl)acrylamide, (2E)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (2S,E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide, N-(2-(R)-Hydroxy-2-(4-hydroxy-phenyl)ethyl)-3-(4-hydroxy-3-methoxy-phenyl)acrylamide, (2E)-N-((2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (E)-N-((2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (2S,E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)ferulamide, SCHEMBL4254664, CHEMBL1802149, SCHEMBL13569350, Q27135832
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 1.0
Iupac Name (E)-N-[(2R)-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-CFZDNBDDSA-N
Fcsp3 0.1666666666666666
Logs -3.092
Rotatable Bond Count 6.0
Logd 1.617
Compound Name (R)-N-Trans-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+/t16-/m0/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)NC[C@@H](C2=CC=C(C=C2)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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