Ganoderic acid alpha
IUPAC name: (2R,6R)-6-[(3S,5R,10S,12S,13R,14R,15R,17R)-12-acetoxy-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid
CAS Number: 220181-81-7
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
O=C(C[C@H](C(=O)O)C)C[C@H]([C@H]1C[C@H]([C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C
Physicochemical Properties
| Formula |
C32H46O9 |
| Molecular wieght(g/mol) |
574.70 |
| Num. of Heavy atoms |
41 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
151.95 |
| TPSA (square Angstrom) |
155.27 |
Lipophilicity
| iLOGP |
2.81 |
| XLOGP3 |
2.90 |
| WLOGP |
3.67 |
| MLOGP |
1.80 |
| Silicos-IT LOGP |
4.66 |
| Consensus LOGP |
3.17 |
Water Solubility
| ESOL |
|
| LogS |
-4.70 |
Solubility(mg/ml) |
1.14E-02 |
Solubility(mol/l) |
1.99E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.82 |
Solubility(mg/ml) |
8.67E-04 |
Solubility(mol/l) |
1.51E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.74 |
Solubility(mg/ml) |
1.04E-02 |
Solubility(mol/l) |
1.81E-05 |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-7.75 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.71 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
7 |
| Anti-HIV |
7 |
| Hypoglycemic |
7 |
| Antiplatelet aggregation |
7 |
| Neuroprotective |
7 |
| Hepatoprotective |
7 |
| Antiobesity |
7 |
