Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| January 27th, 2010 |
35 |
No
|
Other Names:
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
(3-beta)-3-Hydroxyurs-12-ene-27,28-dioic acid; 3-beta-Hydroxyurs-12-ene-27,28-dioic acid; BRN 3113936; Chinova acid; Chinovic acid; LS-160849; Quinovaic acid; Quinovic acid; Urs-12-ene-27,28-dioic acid, 3-beta-hydroxy-; Urs-12-ene-27,28-dioic acid, 3-hydr
453
N/A
Quinovic acid (Quinovaic acid; Chinovic acid)
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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)
|
5.49 |
12.09 |
-111.27 |
1 |
5 |
-2 |
100 |
484.677 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
5.49 |
10.28 |
-47.65 |
2 |
5 |
-1 |
98 |
485.685 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
5.49 |
8.52 |
-6.83 |
3 |
5 |
0 |
95 |
486.693 |
2 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Molecular_Solubility |
7.032 |
Bitter DB |
No pre-computed analogs available. Try a structural similarity search.
