Ganosporic acid A
IUPAC name: (2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CAS Number: 135357-25-4
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@H]1CC(=O)[C@@]2([C@]1(C)C(=O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C[C@H](C(=O)O)C
Physicochemical Properties
| Formula |
C30H38O8 |
| Molecular wieght(g/mol) |
526.62 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.70 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
139.33 |
| TPSA (square Angstrom) |
139.72 |
Lipophilicity
| iLOGP |
1.96 |
| XLOGP3 |
1.56 |
| WLOGP |
3.73 |
| MLOGP |
1.23 |
| Silicos-IT LOGP |
5.87 |
| Consensus LOGP |
2.87 |
Water Solubility
| ESOL |
|
| LogS |
-3.69 |
Solubility(mg/ml) |
1.07E-01 |
Solubility(mol/l) |
2.03E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.10 |
Solubility(mg/ml) |
4.14E-02 |
Solubility(mol/l) |
7.87E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-6.23 |
Solubility(mg/ml) |
3.07E-04 |
Solubility(mol/l) |
5.83E-07 |
Class |
Poorly 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) |
-8.40 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.12 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
