Sinapic acid hexoside
IUPAC name: 3-[4-(hexosyloxy)-3,5-dimethoxyphenyl]-2-Propenoic acid
CAS Number: 1456621-95-6
Class: Alkaloid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
2D Structure
Compound Properties
SMILES
COc1cc(/C=C/C(=O)O)cc(c1OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O)OC
Physicochemical Properties
| Formula |
C17H22O10 |
| Molecular wieght(g/mol) |
386.35 |
| Num. of Heavy atoms |
27 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.47 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
10 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
90.24 |
| TPSA (square Angstrom) |
155.14 |
Lipophilicity
| iLOGP |
0.62 |
| XLOGP3 |
-0.89 |
| WLOGP |
-1.13 |
| MLOGP |
-1.63 |
| Silicos-IT LOGP |
-0.56 |
| Consensus LOGP |
-0.72 |
Water Solubility
| ESOL |
|
| LogS |
-1.38 |
Solubility(mg/ml) |
1.62E+01 |
Solubility(mol/l) |
4.20E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.89 |
Solubility(mg/ml) |
5.03E+00 |
Solubility(mol/l) |
1.30E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.13 |
Solubility(mg/ml) |
5.19E+02 |
Solubility(mol/l) |
1.34E+00 |
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) |
-9.29 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
4.66 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
