UCSF

ZINC38139289

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 4th, 2010 16 No

Popular Name: Chalcone Chalcone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 614-47-1 , 94-41-7 , [614-47-1] , [94-41-7]

Other Names:

(2E)-1,3-diphenyl-2-propen-1-one; (2E)-1,3-diphenylprop-2-en-1-one; (E)-1,3-diphenyl-2-propen-1-one; (E)-benzylideneacetophenone; (E)-chalcone; 1,3 Diphenyl 2 Propen 1 One; 1,3-Diphenyl-2-Propen-1-One; 1,3-Diphenyl-2-propenone; 2-Propen-1-one, 1,3-dipheny

(2E)-1,3-diphenyl-2-propen-1-one; (E)-1,3-diphenyl-2-propen-1-one; (E)-benzylideneacetophenone; (E)-chalcone; phenyl (E)--2-phenylethenyl ketone; phenyl trans-styryl ketone; trans-benzalacetophenone; trans-benzylideneacetophenone

(2E)-1,3-Diphenyl-2-propen-1-one;1, 3-Diphenyl-1-propen-3-one;1,3-Diphenyl-2-propen-1-one;1,3-Diphenyl-2-propenone;1,3-Diphenylpropenone;1-Benzoyl-1-phenylethene;1-Benzoyl-2-phenylethene;1-Benzoyl-2-phenylethylene;1-Phenyl-2-benzoylethylene;2-Benzalacetop

(2E)-1,3-diphenylprop-2-en-1-one

(E)-1,3-Diphenyl-2-propen-1-one; (E)-Benzylideneacetophenone; (E)-Chalcone; 2-Propen-1-one, 1,3-diphenyl-, (E)-; Benzylidene acetophenone; CCRIS 3778; EINECS 210-383-8; LS-123899; Phenyl (E)-2-phenylethenyl ketone; Phenyl trans-styryl ketone; trans-Benzal

(E)-1,3-Diphenyl-propenone

(E)-Chalcone

1,3-Diphenyl-1-propen-3-one; 1,3-Diphenylpropenone; 1-Benzoyl-1-phenylethene; 1-Benzoyl-2-phenylethene; 1-Phenyl-2-benzoylethylene; 2-Benzalacetophenone; 2-Benzylideneacetophenone; 2-Propen-1-one, 1,3-diphenyl-; 3-Phenylacrylophenone; AI3-00946; Acrylophe

1,3-Diphenyl-2-Propen-1-One

1,3-Diphenyl-2-propen-1-one; 94-41-7; Benzylideneacetophenone; C01484; Chalcone

1,3-Diphenyl-2-Propen-1-one; 94-41-7; CHALCONE-CMPD; benzalacetophenone; benzylideneacetophenone; chalcone; chalkone; phenylstyryl ketone

1,3-diphenylprop-2-en-1-one

2-(Benzylidene)acetophenone

Benzylideneacetophenone

C15589; Chalcone

Chalcone [94-41-7]

Chalcone [94-41-7]; (Benzylideneacetophenone, 1,3-Diphenyl-2-propen-1-one)

Chalcone, 97%

Chalkon; alpha-benzylideneacetophenone; beta-benzoylstyrene; beta-phenylacrylophenone; styryl phenyl ketone

Chalkone

CHEBI:3571; CHEBI:23085

DNC009415

MFCD00003082

Phenyl styryl ketone

trans-Chalcone

trans-Chalcone, 97%

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.81 9.23 -7.67 0 1 0 17 208.26 3 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 208?/25mm Alfa-Aesar
BP 208°/25mm Oakwood Chemical
UniProt Database Links 2PS_GERHY; 4CGT_ANTMA; 6DCS_SOYBN; CF1B1_SOYBN; CF1B2_SOYBN; CFI1A_SOYBN; CFI1_ARATH; CFI1_CHRMO; CFI1_FRAAN; CFI1_LOTJA; CFI1_MEDSA; CFI1_PETHY; CFI1_SOYBN; CFI1_VITVI; CFI2A_SOYBN; CFI2B_SOYBN; CFI2_ARATH; CFI2_CHRMO; CFI2_FRAAN; CFI2_LOTJA; CFI2_MEDSA ChEBI
BP [°C] 345 - 348 Acros Organics
Mp [°C] 53 - 58 Acros Organics
MP 55 - 57 Enamine Building Blocks
M.P. 55-57 C Indofine
Melting_Point 55-57? Alfa-Aesar
MP 55-57o C Indofine
MP 55-57° Oakwood Chemical
MP 55...57 Enamine Building Blocks
MP 57 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97.5% min APIChem
biological_use Anti-inflammatory properties IBScreen Bioactives
biological_use Antifungal IBScreen Bioactives
biological_use Antitumor IBScreen Bioactives
PUBCHEM_PATENT_ID EP0431930B1; EP1040876A1; US5266433 IBM Patent Data
Patent Database Links EP0902007; EP1125937; EP1127616; EP1439001; EP1440688; EP1623704; EP1719767; EP1932514; US2003065039; US2005014819; US2005165095; US2005171149; US2006135585; US2006264487; US2007032543; US2007184098; US2007218155; US2008058412; WO2005000831; WO2005066116 ChEBI
Patent Database Links EP1127616; EP1439001; US2002161262 ChEBI
mechanism H-K-Atpase inhibitor IBScreen Bioactives
APPEARANCE Light yellow powder Indofine
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
biological_use Show antibacterial IBScreen Bioactives IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 1410 0.51 Binding ≤ 10μM
Z50422-5-O Entamoeba Histolytica (cluster #5 Of 5), Other Other 1700 0.50 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 6280 0.46 Functional ≤ 10μM
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 3800 0.47 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9630 0.44 Functional ≤ 10μM
Z81051-2-O Human Tumor Cell Lines (cluster #2 Of 2), Other Other 8320 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 1410 0.51 Binding ≤ 10μM
Z50422 Z50422 Entamoeba Histolytica 1700 0.50 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 6280 0.46 Functional ≤ 10μM
Z81051 Z81051 Human Tumor Cell Lines 8320 0.44 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3800 0.47 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 9630 0.44 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2

Rings

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

No pre-computed analogs available. Try a structural similarity search.