Ganoderol A
IUPAC name: (5R,10S,13R,14R,17R)-17-[(E,1R)-6-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CAS Number: 104700-97-2
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
OC/C(=C/CC[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)C)/C
Physicochemical Properties
| Formula |
C30H46O2 |
| Molecular wieght(g/mol) |
438.69 |
| Num. of Heavy atoms |
32 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
136.77 |
| TPSA (square Angstrom) |
37.30 |
Lipophilicity
| iLOGP |
4.58 |
| XLOGP3 |
7.05 |
| WLOGP |
7.44 |
| MLOGP |
5.70 |
| Silicos-IT LOGP |
7.37 |
| Consensus LOGP |
6.43 |
Water Solubility
| ESOL |
|
| LogS |
-6.67 |
Solubility(mg/ml) |
9.35E-05 |
Solubility(mol/l) |
2.13E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.65 |
Solubility(mg/ml) |
9.81E-06 |
Solubility(mol/l) |
2.24E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.85 |
Solubility(mg/ml) |
6.14E-05 |
Solubility(mol/l) |
1.40E-07 |
Class |
Poorly 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 |
No |
| Log Kp (skin permeation) (cm/s) |
-3.97 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.12 |
Biological Activity
| Biological Activity |
JID |
| 14alpha demethylase Inhibition |
4 |
