UCSF

ZINC12358883

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 18 No

Popular Name: Benzyl cinnamate Benzyl cinnamate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103-41-3 , [103-41-3]

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) 4.12 10.36 -6.26 0 2 0 26 238.286 5 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 195 - 200 (p=5 torr) Acros Organics
Boiling_Point 195-200?/5mm Alfa-Aesar
Boiling_Point 195-200°/5mm Alfa-Aesar
Mp [°C] 33 - 37 Acros Organics
Melting_Point 34-36? Alfa-Aesar
Melting_Point 34-36° Alfa-Aesar
MP 36 TCI
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
O93874-1-F 17-beta-hydroxysteroid-dehydrogenase (cluster #1 Of 1), Fungal Fungi 7000 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O93874_CURLU O93874 17-beta-hydroxysteroid-dehydrogenase, Curlu 700 0.48 Binding ≤ 1μM
O93874_CURLU O93874 17-beta-hydroxysteroid-dehydrogenase, Curlu 700 0.48 Binding ≤ 10μM

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