12-alpha-OAc Ganoderic acid D
IUPAC name: (6R)-6-[(5R,7S,10S,13R,14R,17R)-12-acetoxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid
CAS Number: 942936-55-2
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
O=C(CC(C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)C(OC(=O)C)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
Physicochemical Properties
| Formula |
C32H44O9 |
| Molecular wieght(g/mol) |
572.69 |
| Num. of Heavy atoms |
41 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.75 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
150.99 |
| TPSA (square Angstrom) |
152.11 |
Lipophilicity
| iLOGP |
2.93 |
| XLOGP3 |
1.91 |
| WLOGP |
3.88 |
| MLOGP |
1.72 |
| Silicos-IT LOGP |
5.25 |
| Consensus LOGP |
3.14 |
Water Solubility
| ESOL |
|
| LogS |
-4.07 |
Solubility(mg/ml) |
4.92E-02 |
Solubility(mol/l) |
8.59E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.73 |
Solubility(mg/ml) |
1.07E-02 |
Solubility(mol/l) |
1.87E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.44 |
Solubility(mg/ml) |
2.08E-03 |
Solubility(mol/l) |
3.64E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-8.44 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.62 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
