UCSF

ZINC05457799

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2006 30 No

Popular Name: 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)-; 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate; 15-Acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta9 12,13-Epoxytrichothec-9-ene-3,4,…

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) 1.76 -1.43 -11.72 2 8 0 114 424.49 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 47 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 47.1 0.34 Functional ≤ 10μM

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