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N-trans-p-Coumaroyloctopamine

PubChem CID: 23874492

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Compound Synonyms N-trans-p-Coumaroyloctopamine, 66648-45-1, N-p-Coumaroyloctopamine, (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide, (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide, (2E)-N-(2-hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)prop-2-enamide, (2E)-N-(2-Hydroxy-2-(4-hydroxyphenyl)ethyl)-3-(4-hydroxyphenyl)prop-2-enimidate, (2E)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enimidate, SCHEMBL24305786, ACon1_001795, CHEBI:190134, DTXSID001307550, HY-N2231, AKOS026674278, FS-9278, NCGC00180132-01, AC-35135, DA-66202, CS-0019554, BRD-A06579592-001-01-6, Z3247241547
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 89.8
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 O=CNCCcccccc6))O)))))O))))/C=C/cccccc6))O
Heavy Atom Count 22.0
Classyfire Class Cinnamic acids and derivatives
Description Alkaloid from roots of bell pepper (Capsicum annuum variety grossum). N-trans-p-Coumaroyloctopamine is found in many foods, some of which are orange bell pepper, herbs and spices, eggplant, and red bell pepper.
Scaffold Graph Node Level OC(CCC1CCCCC1)NCCC1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 369.0
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-hydroxyphenyl)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 C17H17NO4
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)NCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key VATOSFCFMOPAHX-XCVCLJGOSA-N
Silicos It Class Soluble
Fcsp3 0.1176470588235294
Logs -2.924
Rotatable Bond Count 5.0
State Solid
Logd 1.757
Synonyms N-trans-p-Coumaroyloctopamine, 4-Coumaroylnoradrenaline, p-Coumaroylnoradrenaline, (2E)-N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enimidate, n-trans- p-coumaroyloctopamine
Esol Class Soluble
Functional Groups CO, c/C=C/C(=O)NC, cO
Compound Name N-trans-p-Coumaroyloctopamine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 299.116
Formal Charge 0.0
Monoisotopic Mass 299.116
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 299.32
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 -3.1050575636363633
Inchi InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+
Smiles C1=CC(=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 Coumaric acids and derivatives
Np Classifier Superclass Phenylpropanoids (C6-C3)

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