Ganoderiol A
IUPAC name: (3S,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol
CAS Number: 106518-61-0
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
OCC([C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O)(O)C
Physicochemical Properties
| Formula |
C30H50O4 |
| Molecular wieght(g/mol) |
474.72 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.87 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
140.57 |
| TPSA (square Angstrom) |
80.92 |
Lipophilicity
| iLOGP |
4.61 |
| XLOGP3 |
5.10 |
| WLOGP |
5.39 |
| MLOGP |
4.16 |
| Silicos-IT LOGP |
5.42 |
| Consensus LOGP |
4.94 |
Water Solubility
| ESOL |
|
| LogS |
-5.60 |
Solubility(mg/ml) |
1.19E-03 |
Solubility(mol/l) |
2.51E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.54 |
Solubility(mg/ml) |
1.36E-04 |
Solubility(mol/l) |
2.87E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.98 |
Solubility(mg/ml) |
4.97E-03 |
Solubility(mol/l) |
1.05E-05 |
Class |
Moderately 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) |
-5.57 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.79 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
8 |
| Cytotoxicity |
8 |
| Anti-HIV |
8 |
| Antitumour |
8 |
| Hypotensive |
8 |
| Antiplatelet aggregation |
8 |
| Antihypertension |
8 |
| Hypocholesterolemic |
8 |
| Antioxidant |
8 |
| Antibacterial |
8 |
| Hepatoprotective |
8 |
| Antiallergic |
8 |
| Enzyme inhibitors |
8 |
