Ellagic acid
IUPAC name: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0.0]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CAS Number: 476-66-4
Class: Flavonoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
2D Structure
Compound Properties
SMILES
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
Physicochemical Properties
| Formula |
C14H6O8 |
| Molecular wieght(g/mol) |
302.19 |
| Num. of Heavy atoms |
22 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.00 |
| Num. of Rotatable bonds |
0 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
75.31 |
| TPSA (square Angstrom) |
141.34 |
Lipophilicity
| iLOGP |
0.79 |
| XLOGP3 |
1.10 |
| WLOGP |
1.31 |
| MLOGP |
0.41 |
| Silicos-IT LOGP |
1.67 |
| Consensus LOGP |
1.06 |
Water Solubility
| ESOL |
|
| LogS |
-2.94 |
Solubility(mg/ml) |
3.43E-01 |
Solubility(mol/l) |
1.14E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.66 |
Solubility(mg/ml) |
6.60E-02 |
Solubility(mol/l) |
2.18E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.35 |
Solubility(mg/ml) |
1.36E-01 |
Solubility(mol/l) |
4.49E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.36 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.17 |
Biological Activity
| Biological Activity |
JID |
| Antibacterial |
11 |
| Antifungal |
11 |
