Butyl Ganoderic acid A
IUPAC name: butyl (2R,6R)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CAS Number: 1207106-19-1
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
CCCCOC(=O)[C@@H](CC(=O)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C
Physicochemical Properties
| Formula |
C34H52O7 |
| Molecular wieght(g/mol) |
572.77 |
| Num. of Heavy atoms |
41 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
10 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
159.79 |
| TPSA (square Angstrom) |
117.97 |
Lipophilicity
| iLOGP |
4.04 |
| XLOGP3 |
3.76 |
| WLOGP |
5.39 |
| MLOGP |
3.00 |
| Silicos-IT LOGP |
6.82 |
| Consensus LOGP |
4.60 |
Water Solubility
| ESOL |
|
| LogS |
-5.10 |
Solubility(mg/ml) |
4.55E-03 |
Solubility(mol/l) |
7.94E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.93 |
Solubility(mg/ml) |
6.72E-04 |
Solubility(mol/l) |
1.17E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-6.82 |
Solubility(mg/ml) |
8.75E-05 |
Solubility(mol/l) |
1.53E-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) |
-7.12 |
Druglikeness
| Lipinski Num. violations |
1 |
| 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 |
3 |
| Synthetic Accessibility |
6.81 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
