Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 9th, 2010 |
36 |
No
|
Popular Name:
(1S,2Z,4R,6S,7S,8R)-8-[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-fu
(1S,2Z,4R,6S,7S,8R)-8-[(2E,4E)-h…
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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)
|
0.42 |
10.07 |
-58.1 |
1 |
8 |
-1 |
138 |
495.548 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.42 |
10.62 |
-131.23 |
0 |
8 |
-2 |
141 |
494.54 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.42 |
9.49 |
-22.53 |
0 |
8 |
0 |
141 |
494.54 |
6 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z80485-1-O |
SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other |
Other |
8000 |
0.20 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z80485 |
Z80485
|
SK-MEL-28 (Melanoma Cells) |
8000 |
0.20 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
