Caffeic acid
IUPAC name: (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CAS Number: 331-39-5
Class: Phenolic compound
Mushrooms contain this compound
6 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เห็ดหลินจือ |
Lingzhi |
Ganoderma lucidum ( Curtis ) P. Karst. |
Ganodermataceae |
| 22 |
เห็ดตับเต่าขนมปังกะโหลก |
Penny bun |
Boletus edulis Bull. ex Fr. |
Boletaceae |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
| 30 |
เห็ดมันปู |
Chanterelle |
Cantharellus cibarius Fr. |
Cantharellaceae |
2D Structure
Compound Properties
SMILES
OC(=O)/C=C/c1ccc(c(c1)O)O
Physicochemical Properties
| Formula |
C9H8O4 |
| Molecular wieght(g/mol) |
180.16 |
| Num. of Heavy atoms |
13 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
47.16 |
| TPSA (square Angstrom) |
77.76 |
Lipophilicity
| iLOGP |
0.97 |
| XLOGP3 |
1.15 |
| WLOGP |
1.09 |
| MLOGP |
0.70 |
| Silicos-IT LOGP |
0.75 |
| Consensus LOGP |
0.93 |
Water Solubility
| ESOL |
|
| LogS |
-1.89 |
Solubility(mg/ml) |
2.32E+00 |
Solubility(mol/l) |
1.29E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-2.38 |
Solubility(mg/ml) |
7.55E-01 |
Solubility(mol/l) |
4.19E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-0.71 |
Solubility(mg/ml) |
3.51E+01 |
Solubility(mol/l) |
1.95E-01 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-6.58 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.81 |
Biological Activity
| Biological Activity |
JID |
| Antioxidant |
10 |
| Antioxidant |
17 |
| Immunostimulating |
21 |
| Antioxidant |
18 |
