Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| March 9th, 2012 |
41 |
No
|
Other Names:
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
(2R)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
naringin
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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)
|
-0.37 |
-8.88 |
-20.79 |
8 |
14 |
0 |
225 |
580.539 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
-0.37 |
-7.89 |
-68.69 |
7 |
14 |
-1 |
228 |
579.531 |
6 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Molecular_Solubility |
2.295 |
Bitter DB |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
CP19A-1-E |
Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.18 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Endogenous sterols |
|
|
Estrogen biosynthesis |
|
No pre-computed analogs available. Try a structural similarity search.
