Caffeic acid hexoside
IUPAC name: mono[3-(3,4-dihydroxyphenyl)-2-propenoate]Hexose
CAS Number: 1638259-83-2
Class: Phenolic compound
Mushrooms contain this compound
0 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
2D Structure
Compound Properties
SMILES
O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@H]1O)O)O
Physicochemical Properties
| Formula |
C15H18O9 |
| Molecular wieght(g/mol) |
342.30 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.40 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
6 |
| Molar Refractivity |
79.13 |
| TPSA (square Angstrom) |
156.91 |
Lipophilicity
| iLOGP |
0.54 |
| XLOGP3 |
-0.49 |
| WLOGP |
-1.65 |
| MLOGP |
-1.63 |
| Silicos-IT LOGP |
-1.19 |
| Consensus LOGP |
-0.88 |
Water Solubility
| ESOL |
|
| LogS |
-1.51 |
Solubility(mg/ml) |
1.06E+01 |
Solubility(mol/l) |
3.10E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.34 |
Solubility(mg/ml) |
1.57E+00 |
Solubility(mol/l) |
4.59E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
0.93 |
Solubility(mg/ml) |
2.89E+03 |
Solubility(mol/l) |
8.43E+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) |
-8.74 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
4.43 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
