Methyl Ganoderic acid E
IUPAC name: methyl (2R,6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CAS Number: 98718-43-5
Class: Terpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 1 |
เห็ดหลินจือ |
Lingzhi |
Ganoderma lucidum ( Curtis ) P. Karst. |
Ganodermataceae |
2D Structure
Compound Properties
SMILES
COC(=O)[C@@H](CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C
Physicochemical Properties
| Formula |
C31H42O7 |
| Molecular wieght(g/mol) |
526.66 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.74 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
143.45 |
| TPSA (square Angstrom) |
111.65 |
Lipophilicity
| iLOGP |
3.34 |
| XLOGP3 |
2.59 |
| WLOGP |
4.64 |
| MLOGP |
2.28 |
| Silicos-IT LOGP |
6.73 |
| Consensus LOGP |
3.92 |
Water Solubility
| ESOL |
|
| LogS |
-4.27 |
Solubility(mg/ml) |
2.80E-02 |
Solubility(mol/l) |
5.31E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.58 |
Solubility(mg/ml) |
1.37E-02 |
Solubility(mol/l) |
2.61E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-7.05 |
Solubility(mg/ml) |
4.73E-05 |
Solubility(mol/l) |
8.97E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-7.67 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.10 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
