UCSF

ZINC00057725

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 14 Yes

Popular Name: Chromone-3-carboxylic acid Chromone-3-carboxylic acid

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CAS Numbers: 39079-62-4 , [39079-62-4]

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) 1.32 5.19 -60.88 0 4 -1 70 189.146 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 198-203? Alfa-Aesar
Melting_Point 198-203° Alfa-Aesar
M.P. 200-202 C Indofine
MP 200-202o C Indofine
APPEARANCE Off white powder Indofine
SOLUBILITY Soluble in Chloroform Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 0.1 1.00 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 0.1 1.00 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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