UCSF

ZINC00021790

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 No

Popular Name: Ethyl gallate Ethyl gallate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 831-61-8 , [831-61-8]

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) 1.23 -1.01 -10.32 3 5 0 87 198.174 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 148-152? Alfa-Aesar
Melting_Point 148-152° Alfa-Aesar
Mp [°C] 151 - 154 Acros Organics
MP 153 TCI
Purity 95% Fluorochem
Purity 97% APIChem
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 4200 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERG1_RAT P52020 Squalene Monooxygenase, Rat 4200 0.54 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.