UCSF

ZINC03860823

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 15 Yes

Popular Name: Xanthone Xanthone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 90-47-1 , [90-47-1]

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) 3.57 6.87 -9.58 0 2 0 30 196.205 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 172-174 °C(lit.) Indofine
MP 174 - 176 Enamine Building Blocks
MP 174-176o C Indofine
Melting_Point 174-178? Alfa-Aesar
Melting_Point 174-178° Alfa-Aesar
MP 174...176 Enamine Building Blocks
MP 175 TCI
Boiling_Point 350-351? Alfa-Aesar
Boiling_Point 350-351° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
UniProt Database Links AFLY_ASPPA ChEBI
Patent Database Links EP1277770; GB2279071; US2005070590; US2006229303; US2006264634; US2008261963; US2008275017; WO2006078317; WO2006113509; WO2006120444; WO2007130777 ChEBI
Target Others Selleck Chemicals
SOLUBILITY Soluble in Acetone Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 840 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 840 0.57 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 840 0.57 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

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

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