Ganoderic acid AP
IUPAC name: 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxo-heptanoic acid
CAS Number: 120462-50-2
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(CC(C1CC(C2(C1(C)C(O)C(=O)C1=C2C(=O)CC2C1(C)CCC(=O)C2(C)C)C)O)(O)C)CC(C(=O)O)C
Physicochemical Properties
| Formula |
C30H42O9 |
| Molecular wieght(g/mol) |
546.65 |
| Num. of Heavy atoms |
39 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
142.45 |
| TPSA (square Angstrom) |
166.27 |
Lipophilicity
| iLOGP |
2.26 |
| XLOGP3 |
0.78 |
| WLOGP |
2.43 |
| MLOGP |
0.61 |
| Silicos-IT LOGP |
3.95 |
| Consensus LOGP |
2.01 |
Water Solubility
| ESOL |
|
| LogS |
-3.32 |
Solubility(mg/ml) |
2.59E-01 |
Solubility(mol/l) |
4.74E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.85 |
Solubility(mg/ml) |
7.68E-02 |
Solubility(mol/l) |
1.41E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.25 |
Solubility(mg/ml) |
3.10E-02 |
Solubility(mol/l) |
5.68E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-9.08 |
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 |
1 |
| Synthetic Accessibility |
6.51 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
