Protocatechuic acid hexoside
IUPAC name: Benzoic acid, 3(or 4)-(hexosyloxy)-4(or 3)-hydroxy-
CAS Number: 1616514-91-0
Class: Phenolic compound
Mushrooms contain this compound
2 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
Physicochemical Properties
| Formula |
C13H16O9 |
| Molecular wieght(g/mol) |
316.26 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.46 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
69.57 |
| TPSA (square Angstrom) |
156.91 |
Lipophilicity
| iLOGP |
-0.26 |
| XLOGP3 |
-1.82 |
| WLOGP |
-1.73 |
| MLOGP |
-1.79 |
| Silicos-IT LOGP |
-1.76 |
| Consensus LOGP |
-1.47 |
Water Solubility
| ESOL |
|
| LogS |
-0.59 |
Solubility(mg/ml) |
8.09E+01 |
Solubility(mol/l) |
2.56E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.96 |
Solubility(mg/ml) |
3.49E+01 |
Solubility(mol/l) |
1.10E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
1.00 |
Solubility(mg/ml) |
3.17E+03 |
Solubility(mol/l) |
1.00E+01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-9.52 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
4.19 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
