Tri-OAc Ganodermatriol
IUPAC name: [(3S,6R)-3-acetoxy-6-[(3S,5R,10S,13R,14R,17R)-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methyl-heptyl] acetate
CAS Number: 1028449-54-8
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
CC(=O)OCC([C@@H](OC(=O)C)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)OC(=O)C)C)C)(O)C
Physicochemical Properties
| Formula |
C36H56O7 |
| Molecular wieght(g/mol) |
600.83 |
| Num. of Heavy atoms |
43 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
12 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
169.78 |
| TPSA (square Angstrom) |
99.13 |
Lipophilicity
| iLOGP |
4.71 |
| XLOGP3 |
6.82 |
| WLOGP |
7.11 |
| MLOGP |
4.99 |
| Silicos-IT LOGP |
7.06 |
| Consensus LOGP |
6.14 |
Water Solubility
| ESOL |
|
| LogS |
-7.07 |
Solubility(mg/ml) |
5.12E-05 |
Solubility(mol/l) |
8.52E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.71 |
Solubility(mg/ml) |
1.17E-06 |
Solubility(mol/l) |
1.95E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.78 |
Solubility(mg/ml) |
9.93E-05 |
Solubility(mol/l) |
1.65E-07 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.12 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
7.07 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
