Ganodermanondiol
IUPAC name: (5R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CAS Number: 107900-76-5
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
C[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)CC[C@@H](C(O)(C)C)O
Physicochemical Properties
| Formula |
C30H48O3 |
| Molecular wieght(g/mol) |
456.70 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
138.44 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
4.38 |
| XLOGP3 |
5.83 |
| WLOGP |
6.63 |
| MLOGP |
4.91 |
| Silicos-IT LOGP |
6.61 |
| Consensus LOGP |
5.67 |
Water Solubility
| ESOL |
|
| LogS |
-6.01 |
Solubility(mg/ml) |
4.42E-04 |
Solubility(mol/l) |
9.67E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-6.81 |
Solubility(mg/ml) |
7.09E-05 |
Solubility(mol/l) |
1.55E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.25 |
Solubility(mg/ml) |
2.56E-04 |
Solubility(mol/l) |
5.61E-07 |
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) |
-4.95 |
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 |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.27 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
