Tannins
IUPAC name: zinc;5-[2,3-dihydroxy-5-[(2,3,4,5,6)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-2-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]oxan-3-yl]oxycarbonylphenoxy]carbonyl-3-h
CAS Number: 8011-65-2
Class: Phenolic
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
O=C(c1cc(O)c(c(c1)OC(=O)c1cc([O-])c(c(c1)O)[O-])O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O.[Zn+2]
Physicochemical Properties
| Formula |
C76H50O46Zn |
| Molecular wieght(g/mol) |
1764.56 |
| Num. of Heavy atoms |
123 |
| Num. of Aromatic Heavy atoms |
60 |
| Fraction Csp3 |
0.08 |
| Num. of Rotatable bonds |
31 |
| Num. of H-bond acceptors |
46 |
| Num. of H-bonds donors |
23 |
| Molar Refractivity |
387.73 |
| TPSA (square Angstrom) |
783.64 |
Lipophilicity
| iLOGP |
-60.90 |
| XLOGP3 |
6.20 |
| WLOGP |
5.71 |
| MLOGP |
-4.24 |
| Silicos-IT LOGP |
-0.79 |
| Consensus LOGP |
-10.82 |
Water Solubility
| ESOL |
|
| LogS |
-13.00 |
Solubility(mg/ml) |
1.76E-10 |
Solubility(mol/l) |
9.97E-14 |
Class |
Insoluble |
| Ali |
|
| LogS |
-22.44 |
Solubility(mg/ml) |
6.39E-20 |
Solubility(mol/l) |
3.62E-23 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-5.59 |
Solubility(mg/ml) |
4.56E-03 |
Solubility(mol/l) |
2.58E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-12.66 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
2 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
7 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
4 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
10.00 |
Biological Activity
| Biological Activity |
JID |
| Antibacterial |
54 |
| Antifungal |
54 |
