Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| July 28th, 2004 |
23 |
No
|
Other Names:
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one; 3',4',5,6-Tetrahydroxy-7-methoxyflavone; Pedalitin
2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one;2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one, 9CI;3',4',5,6-Tetrahydroxy-7-methoxy-Flavone;3',4',5,6-Tetrahydroxy-7-methoxy-flavone;5,6,3',4'-Tetrahydroxy-7-met
22384-63-0; 3',4',5,6-Tetrahydroxy-7-methoxyflavone; C10119; Pedalitin
3',4',5,6-Tetrahydroxy-7-methoxyflavone
3',4',5,6-Tetrahydroxy-7-methoxyflavone; 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-; BRN 1296526; Flavone, 3',4',5,6-tetrahydroxy-7-methoxy-; LS-69042; Pedalitin
CHEBI:589537
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)
|
2.02 |
-4.05 |
-15.19 |
4 |
7 |
0 |
120 |
316.265 |
2 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0742012A2 |
IBM Patent Data |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
302 |
0.40 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Pregnenolone biosynthesis |
|
No pre-computed analogs available. Try a structural similarity search.
