UCSF

ZINC00160496

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 No

Popular Name: Ferulic acid ethyl ester Ferulic acid ethyl ester

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CAS Numbers: 22329-76-6 , 4046-02-0 , [4046-02-0]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 1.02 -8.49 1 4 0 55 222.24 5 ↓

Vendor Notes

Note Type Comments Provided By
BP 164-166°/0.5mm Matrix Scientific
BP 185 / 3.5 TCI
Melting_Point 56-58? Alfa-Aesar
Melting_Point 56-58° Alfa-Aesar
MP 57 TCI
MP 63-65 °C(lit.) Indofine
MP 63-65° Matrix Scientific
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-6-E Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic Eukaryotes 6700 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 6700 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

Analogs ( Draw Identity 99% 90% 80% 70% )