Ganodermanontriol
IUPAC name: (5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CAS Number: 106518-63-2
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@H](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)O)(O)C
Physicochemical Properties
| Formula |
C30H48O4 |
| Molecular wieght(g/mol) |
472.70 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
139.60 |
| TPSA (square Angstrom) |
77.76 |
Lipophilicity
| iLOGP |
4.00 |
| XLOGP3 |
4.78 |
| WLOGP |
5.60 |
| MLOGP |
4.06 |
| Silicos-IT LOGP |
6.00 |
| Consensus LOGP |
4.89 |
Water Solubility
| ESOL |
|
| LogS |
-5.39 |
Solubility(mg/ml) |
1.94E-3 |
Solubility(mol/l) |
4.11E-6 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.14 |
Solubility(mg/ml) |
3.39E-4 |
Solubility(mol/l) |
7.17E-7 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.68 |
Solubility(mg/ml) |
9.94E-4 |
Solubility(mol/l) |
2.1E-6 |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.79 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| 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 |
2 |
| Synthetic Accessibility |
6.43 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
6 |
| Anti-angiogenic |
6 |
| Anti-HIV |
6 |
| Antihistaminic |
6 |
| Anti hepatotoxic |
6 |
| Complement inhibition |
6 |
| Hypocholesterolemic |
6 |
| Antiplatelet aggregation |
6 |
