UCSF

ZINC13545758

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 15 Yes

Popular Name: 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one 3-methyl-1-(2,4,6-trihydroxyphen…

Find On: PubMed — Wikipedia — Google

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) 2.47 0.32 -9.72 3 4 0 78 210.229 3 ↓
Hi High (pH 8-9.5) 0.16 5.02 -14.82 0 4 0 74 209.221 3 ↓
Hi High (pH 8-9.5) 0.74 4.19 -107.05 0 4 -2 80 208.213 2 ↓
Mid Mid (pH 6-8) 2.47 1.01 -44.64 2 4 -1 81 209.221 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 4700 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 4700 0.50 Functional ≤ 10μM

Rings

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