Methyl ganoderate AP
IUPAC name: methyl 6-(12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-4-oxo-heptanoate
CAS Number: 120462-52-4
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
COC(=O)C(CC(=O)CC(C1CC(C2(C1(C)C(O)C(=O)C1=C2C(=O)CC2C1(C)CCC(=O)C2(C)C)C)O)(O)C)C
Physicochemical Properties
| Formula |
C31H44O9 |
| Molecular wieght(g/mol) |
560.68 |
| Num. of Heavy atoms |
40 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
146.77 |
| TPSA (square Angstrom) |
155.27 |
Lipophilicity
| iLOGP |
2.74 |
| XLOGP3 |
1.10 |
| WLOGP |
2.51 |
| MLOGP |
0.80 |
| Silicos-IT LOGP |
4.52 |
| Consensus LOGP |
2.33 |
Water Solubility
| ESOL |
|
| LogS |
-3.55 |
Solubility(mg/ml) |
1.59E-01 |
Solubility(mol/l) |
2.84E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.95 |
Solubility(mg/ml) |
6.24E-02 |
Solubility(mol/l) |
1.11E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.93 |
Solubility(mg/ml) |
6.57E-03 |
Solubility(mol/l) |
1.17E-05 |
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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-8.94 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.54 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
