Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| March 5th, 2006 |
18 |
Yes
|
Other Names:
1,3,7-Trihydroxy-9H-Xanthen-9-one;1,3,7-Trihydroxy-9H-xanthen-9-one, 9CI;1,3,7-Trihydroxy-Xanthen-9-one;Gentisein;Xanthone deriv
1,3,7-Trihydroxyxanthone; 529-49-7; C10065; Gentisein
1,3,7-Trihydroxyxanthone; 9H-Xanthen-9-one, 1,3,7-trihydroxy-; BRN 0384687; CCRIS 4008; Gentisein; LS-162507; NSC 329491; XANTHONE DERIV; Xanthen-9-one, 1,3,7-trihydroxy-
1,3,7-trihydroxyxanthone; CPD-6883
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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)
|
2.27 |
-0.31 |
-19.59 |
3 |
5 |
0 |
91 |
244.202 |
0 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.27 |
0.71 |
-63.92 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.27 |
0.49 |
-49.74 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
8000 |
0.40 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AOFA_HUMAN |
P21397
|
Monoamine Oxidase A, Human |
8000 |
0.40 |
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 |
|
No pre-computed analogs available. Try a structural similarity search.
