UCSF

ZINC02576398

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 27 Yes

Popular Name: 7-[2-(1,3-dioxan-2-yl)ethoxy]-3-(4-hydroxyphenyl)chromone 7-[2-(1,3-dioxan-2-yl)ethoxy]-3-…

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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) 3.44 -1.43 -13.8 1 6 0 78 368.385 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDH2-1-E Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.33 Binding ≤ 10μM
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 7000 0.27 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 7000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 400 0.33 Binding ≤ 1μM
ALDH2_HUMAN P05091 Aldehyde Dehydrogenase, Human 400 0.33 Binding ≤ 10μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 7000 0.27 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 7000 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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