Ganoderic acid AP2
IUPAC name: (E,6R)-6-[(3S,5R,10S,12S,13R,14S,15S,17R)-12,15-diacetoxy-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
CAS Number: 1082416-00-9
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)O[C@H]1C[C@@H]([C@@]2([C@]1(C)C1=C(C(=O)[C@H]2OC(=O)C)[C@@]2([C@@H](CC1)C(C)(C)[C@H](CC2)O)C)C)[C@@H](CC/C=C(/C(=O)O)\C)C
Physicochemical Properties
| Formula |
C34H50O8 |
| Molecular wieght(g/mol) |
586.76 |
| Num. of Heavy atoms |
42 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.76 |
| Num. of Rotatable bonds |
9 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
160.81 |
| TPSA (square Angstrom) |
127.20 |
Lipophilicity
| iLOGP |
3.71 |
| XLOGP3 |
5.94 |
| WLOGP |
5.81 |
| MLOGP |
3.76 |
| Silicos-IT LOGP |
5.78 |
| Consensus LOGP |
5.00 |
Water Solubility
| ESOL |
|
| LogS |
-6.63 |
Solubility(mg/ml) |
1.39E-04 |
Solubility(mol/l) |
2.37E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.39 |
Solubility(mg/ml) |
2.41E-06 |
Solubility(mol/l) |
4.11E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.58 |
Solubility(mg/ml) |
1.54E-03 |
Solubility(mol/l) |
2.62E-06 |
Class |
Moderately 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) |
-5.66 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
6.86 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
