Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| June 22nd, 2008 |
17 |
No
|
Other Names:
1,2,10-Anthratriol; 1,2,10-Trihydroxyanthracene; 3,4,9-Trihydroxyanthracene; 3,4-Dihydroxyanthranol; Anthracene-1,2,10-triol; Anthrarobin; BRN 3531675; CCRIS 5596; Desoxyalizarin; EINECS 209-410-6; LS-20392; Leucoalizarin; Leukoalizarin; NSC 60015
1,2,10-anthratriol; 3,4,9-trihydroxyanthracene; 3,4-dihydroxyanthranol; anthrarobin
3,4-Dihydroxy-10H-anthracen-9-one
DNC011491
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)
|
3.25 |
1.49 |
-8.3 |
3 |
3 |
0 |
61 |
226.231 |
0 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.25 |
2.81 |
-50.04 |
2 |
3 |
-1 |
64 |
225.223 |
0 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Patent Database Links |
EP1808169; US2007191330 |
ChEBI |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Q9BEG3-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.44 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Synthesis of 5-eicosatetraenoic acids |
|
|
Synthesis of Leukotrienes (LT) and Eoxins (EX) |
|
|
Synthesis of Lipoxins (LX) |
|
No pre-computed analogs available. Try a structural similarity search.
