Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| November 2nd, 2005 |
20 |
No
|
Other Names:
(1,3)Dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, 4,5-dihydro-2-hydroxy-, acetate (salt); 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium acetate; AT-1840; C16H12NO3.C2H3O2; LS-62830; Lycobetaine acetate; Oxylycorine; Ungere
(1,3)Dioxolo(4,5-j)pyrrolo(3,2,1-de)phenanthridinium, 4,5-dihydro-2-hydroxy-; 1,2,3,3a,6,7,12b,12c-Octadehydro-2-hydroxylycoranium; 4,5-Dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrolo(3.2.1-de)phenanthridinium; 4,5-dihydro-2-hydroxy-(1,3)dioxolo(4,5-j)pyrrol
2121-12-2; C12189; Ungeremine
Lycobetaine acetate
Ungeremine acetate
Ungerimine acetate
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)
|
-0.76 |
-1.5 |
-34.3 |
1 |
4 |
1 |
42 |
266.276 |
0 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ACES-2-E |
Acetylcholinesterase (cluster #2 Of 12), Eukaryotic |
Eukaryotes |
3850 |
0.38 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ACES_HUMAN |
P22303
|
Acetylcholinesterase, Human |
3850 |
0.38 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Neurotransmitter Clearance In The Synaptic Cleft |
|
|
Synthesis of PC |
|
|
Synthesis, secretion, and deacylation of Ghrelin |
|
No pre-computed analogs available. Try a structural similarity search.
