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N-Trans-Feruloyloctopamine

PubChem CID: 24096391

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Compound Synonyms N-Feruloyloctopamine, 66648-44-0, N-trans-Feruloyloctopamine, N-?Feruloyloctopamine, (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, Trans-N-Feruloyloctopamine, DTXSID30904229, (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, Octopamine, N-feruloyl-, (2E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, N-eruloyloctopamine, N-feruloyl-Octopamine, Octopamine,N-feruloyl-, N-cis-Feruloyloctopamine, (2S,E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)ferulamide, (2S,E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]ferulamide, CHEMBL3793646, SCHEMBL25866657, ACon1_000775, CHEBI:191530, DTXCID101333378, HY-N2232, AKOS032948228, NCGC00169371-01, DA-66051, MS-24941, 1ST170363, CS-0019555, NS00096987, N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl] ferulamide, BRD-A35166833-001-01-6
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 99.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCCC1CCCCC1)CCC1CCCCC1
Np Classifier Class Cinnamic acid amides
Deep Smiles COccc/C=C/C=O)NCCcccccc6))O)))))O)))))))ccc6O
Heavy Atom Count 24.0
Classyfire Class Cinnamic acids and derivatives
Description Constituent of roots of bell pepper (Capsicum annuum variety grossum). N-trans-Feruloyloctopamine is found in many foods, some of which are yellow bell pepper, potato, red bell pepper, and eggplant.
Scaffold Graph Node Level OC(CCC1CCCCC1)NCCC1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 420.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
Prediction Hob 1.0
Class Cinnamic acids and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.8
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycinnamic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C18H19NO5
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)NCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key VJSCHQMOTSXAKB-YCRREMRBSA-N
Silicos It Class Soluble
Fcsp3 0.1666666666666666
Logs -2.91
Rotatable Bond Count 6.0
State Solid
Logd 1.815
Synonyms N-cis-Feruloyloctopamine, N-trans-Feruloyloctopamine, N-Feruloyloctopamine, (2E)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate, n-trans- feruloyloctopamine
Esol Class Soluble
Functional Groups CO, c/C=C/C(=O)NC, cO, cOC
Compound Name N-Trans-Feruloyloctopamine
Kingdom Organic compounds
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
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
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
Np Classifier Biosynthetic Pathway Amino acids and Peptides, Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Hydroxycinnamic acids and derivatives
Np Classifier Superclass Phenylpropanoids (C6-C3)

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