Ganolactone A
IUPAC name: (5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione
CAS Number: 173268-82-1
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=C1CC[C@@](O1)(C)[C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
Physicochemical Properties
| Formula |
C27H36O6 |
| Molecular wieght(g/mol) |
456.57 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
122.90 |
| TPSA (square Angstrom) |
97.74 |
Lipophilicity
| iLOGP |
2.49 |
| XLOGP3 |
1.64 |
| WLOGP |
3.73 |
| MLOGP |
2.47 |
| Silicos-IT LOGP |
5.05 |
| Consensus LOGP |
3.08 |
Water Solubility
| ESOL |
|
| LogS |
-3.64 |
Solubility(mg/ml) |
1.05E-01 |
Solubility(mol/l) |
2.30E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.31 |
Solubility(mg/ml) |
2.26E-01 |
Solubility(mol/l) |
4.95E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-5.84 |
Solubility(mg/ml) |
6.61E-04 |
Solubility(mol/l) |
1.45E-06 |
Class |
Moderately 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) |
-7.92 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
5.70 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
