UCSF

ZINC18847044

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2008 21 Yes

Popular Name: Prunetin Prunetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 552-59-0 , [552-59-0]

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) 2.80 3.24 -13.45 2 5 0 80 284.267 2 ↓
Hi High (pH 8-9.5) 2.80 4.22 -57.83 1 5 -1 83 283.259 2 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.882 Bitter DB
M.P. 240-242 C Indofine
MP 240-242o C Indofine
Purity 95% Fluorochem
Patent Database Links EP1808172 ChEBI
APPEARANCE Off white powder Indofine
SOLUBILITY Soluble in DMF Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 450 0.42 Binding ≤ 1μM
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 450 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ethanol oxidation
Metabolism of serotonin

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