Ganoderone A
IUPAC name: (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CAS Number: 873061-79-1
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
OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C
Physicochemical Properties
| Formula |
C30H46O3 |
| Molecular wieght(g/mol) |
454.68 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
137.44 |
| TPSA (square Angstrom) |
54.37 |
Lipophilicity
| iLOGP |
4.22 |
| XLOGP3 |
6.42 |
| WLOGP |
6.84 |
| MLOGP |
4.82 |
| Silicos-IT LOGP |
7.48 |
| Consensus LOGP |
5.95 |
Water Solubility
| ESOL |
|
| LogS |
-6.37 |
Solubility(mg/ml) |
1.92E-04 |
Solubility(mol/l) |
4.23E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.36 |
Solubility(mg/ml) |
2.01E-05 |
Solubility(mol/l) |
4.42E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-7.20 |
Solubility(mg/ml) |
2.90E-05 |
Solubility(mol/l) |
6.38E-08 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-4.52 |
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 |
5.92 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
