3-Acetylganoderic acid H
IUPAC name: 6-(15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
CAS Number: 942936-56-3
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)CC(C1CC(C2(C1(C)CC(=O)C1=C2C(=O)CC2C1(C)CCC(=O)C2(C)C)C)O)C
Physicochemical Properties
| Formula |
C30H42O7 |
| Molecular wieght(g/mol) |
514.65 |
| Num. of Heavy atoms |
37 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
140.09 |
| TPSA (square Angstrom) |
125.81 |
Lipophilicity
| iLOGP |
2.42 |
| XLOGP3 |
2.56 |
| WLOGP |
4.34 |
| MLOGP |
2.17 |
| Silicos-IT LOGP |
5.58 |
| Consensus LOGP |
3.41 |
Water Solubility
| ESOL |
|
| LogS |
-4.25 |
Solubility(mg/ml) |
2.91E-02 |
Solubility(mol/l) |
5.65E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.85 |
Solubility(mg/ml) |
7.27E-03 |
Solubility(mol/l) |
1.41E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.67 |
Solubility(mg/ml) |
1.11E-03 |
Solubility(mol/l) |
2.16E-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) |
-7.62 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.16 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
