Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 11th, 2010 |
43 |
No
|
Popular Name:
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetra
[(2R,3S,4S,5R,6S)-6-[5,7-dihydro…
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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)
|
2.49 |
-2.39 |
-21.98 |
7 |
13 |
0 |
217 |
594.525 |
8 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP3A4-3-E |
Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
700 |
0.20 |
ADME/T ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP3A4_HUMAN |
P08684
|
Cytochrome P450 3A4, Human |
700 |
0.20 |
ADME/T ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Aflatoxin activation and detoxification |
|
|
Xenobiotics |
|
No pre-computed analogs available. Try a structural similarity search.
