Ganoderic acid S
IUPAC name: (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CAS Number: 104759-35-5
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
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C
Physicochemical Properties
| Formula |
C30H44O3 |
| Molecular wieght(g/mol) |
452.67 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.73 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
137.38 |
| TPSA (square Angstrom) |
54.37 |
Lipophilicity
| iLOGP |
3.91 |
| XLOGP3 |
7.00 |
| WLOGP |
7.53 |
| MLOGP |
5.55 |
| Silicos-IT LOGP |
6.92 |
| Consensus LOGP |
6.18 |
Water Solubility
| ESOL |
|
| LogS |
-6.73 |
Solubility(mg/ml) |
8.50E-05 |
Solubility(mol/l) |
1.88E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.96 |
Solubility(mg/ml) |
5.00E-06 |
Solubility(mol/l) |
1.10E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.38 |
Solubility(mg/ml) |
1.87E-04 |
Solubility(mol/l) |
4.13E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-4.09 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.09 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
