Methyl di-O-acetylganoderate A
IUPAC name: 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
CAS Number: 81907-64-4
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(=O)C2(C1(C)C(O)C(=O)C1=C2C(O)CC2C1(C)CCC(C2(C)C)O)C)C
Physicochemical Properties
| Formula |
C30H44O8 |
| Molecular wieght(g/mol) |
532.67 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
142.21 |
| TPSA (square Angstrom) |
149.20 |
Lipophilicity
| iLOGP |
2.63 |
| XLOGP3 |
1.65 |
| WLOGP |
3.10 |
| MLOGP |
1.47 |
| Silicos-IT LOGP |
4.11 |
| Consensus LOGP |
2.59 |
Water Solubility
| ESOL |
|
| LogS |
-3.79 |
Solubility(mg/ml) |
8.72E-02 |
Solubility(mol/l) |
1.64E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.40 |
Solubility(mg/ml) |
2.14E-02 |
Solubility(mol/l) |
4.01E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.14 |
Solubility(mg/ml) |
3.82E-02 |
Solubility(mol/l) |
7.18E-05 |
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) |
-8.38 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| 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 |
6.67 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
