Lentinan
IUPAC name: (2,3,4,5,6)-2-[[(2,3,4,5,6)-4-[(2,3,4,5,6)-4-[(2,3,4,5,6)-4-[(2,3,4,5,6)-3,5-dihydroxy-4-[(2,3,4,5,6)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2,3,4,5,6)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
CAS Number: 37339-90-5
Class: Polysacchride
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
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O
Physicochemical Properties
| Formula |
C42H72O36 |
| Molecular wieght(g/mol) |
1153.00 |
| Num. of Heavy atoms |
78 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
19 |
| Num. of H-bond acceptors |
36 |
| Num. of H-bonds donors |
23 |
| Molar Refractivity |
230.04 |
| TPSA (square Angstrom) |
585.28 |
Lipophilicity
| iLOGP |
-0.28 |
| XLOGP3 |
-13.26 |
| WLOGP |
-16.20 |
| MLOGP |
-13.80 |
| Silicos-IT LOGP |
-14.84 |
| Consensus LOGP |
-11.70 |
Water Solubility
| ESOL |
|
| LogS |
2.62 |
Solubility(mg/ml) |
4.80E+05 |
Solubility(mol/l) |
4.16E+02 |
Class |
Highly soluble |
| Ali |
|
| LogS |
1.92 |
Solubility(mg/ml) |
9.54E+04 |
Solubility(mol/l) |
8.28E+01 |
Class |
Highly soluble |
| Silicos-IT |
|
| LogS |
13.46 |
Solubility(mg/ml) |
3.35E+16 |
Solubility(mol/l) |
2.90E+13 |
Class |
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) |
-22.75 |
Druglikeness
| Lipinski Num. violations |
3 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
2 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
6 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
10.00 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
55 |
| Anticancer |
55 |
| Immunostimulating |
55 |
| Antiviral |
55 |
