UCSF

ZINC01632635

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 20 No

Popular Name: Gallic acid n-octyl ester Gallic acid n-octyl ester

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CAS Number: 1034-01-1

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) 4.31 3.69 -9.94 3 5 0 87 282.336 9 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 96-102? Alfa-Aesar
Melting_Point 96-102° Alfa-Aesar

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 830 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERG1_RAT P52020 Squalene Monooxygenase, Rat 830 0.43 Binding ≤ 1μM
ERG1_RAT P52020 Squalene Monooxygenase, Rat 830 0.43 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% )