Ganoderic acid Md
IUPAC name: (E)-5-acetoxy-6-(3,7-diacetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-hept-2-enoic acid
CAS Number: 108026-92-2
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
CC(=O)OC1CC2C(C)(C)C(CCC2(C2=C1C1(C)CCC(C1(CC2)C)C(C(OC(=O)C)C/C=C(/C(=O)O)\C)C)C)OC(=O)C
Physicochemical Properties
| Formula |
C36H54O8 |
| Molecular wieght(g/mol) |
614.81 |
| Num. of Heavy atoms |
44 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
170.35 |
| TPSA (square Angstrom) |
116.20 |
Lipophilicity
| iLOGP |
3.89 |
| XLOGP3 |
6.88 |
| WLOGP |
7.20 |
| MLOGP |
4.93 |
| Silicos-IT LOGP |
6.73 |
| Consensus LOGP |
5.93 |
Water Solubility
| ESOL |
|
| LogS |
-7.26 |
Solubility(mg/ml) |
3.38E-05 |
Solubility(mol/l) |
5.49E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.13 |
Solubility(mg/ml) |
4.55E-07 |
Solubility(mol/l) |
7.40E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.18 |
Solubility(mg/ml) |
4.05E-04 |
Solubility(mol/l) |
6.59E-07 |
Class |
Poorly 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 |
No |
| Log Kp (skin permeation) (cm/s) |
-5.17 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
7.11 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
