UCSF

ZINC01571215

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 No

Popular Name: trans-2-nonenal trans-2-nonenal

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CAS Number: 18829-56-6

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) 3.84 6.5 -5.96 0 1 0 17 140.226 6 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 55 - 60 (p=0.3 torr) Acros Organics
Boiling_Point 98-100?/12mm Alfa-Aesar
Boiling_Point 98-100°/12mm Alfa-Aesar
Target E-selectin(P16581)&CREB/ATF bZIP transcription factor(Q9NS37) Herbal Ingredients Targets
Target Peroxiredoxin-5, mitochondrial(P30044) Herbal Ingredients Targets
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
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 390 0.90 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 390 0.90 Functional ≤ 10μM

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