Ganoderic acid Mb
IUPAC name: (E)-5-acetyloxy-6-(3,15-diacetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CAS Number: 108026-90-0
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)OC1CC(C2(C1(C)C1=C(CC2)C2(C(CC1O)C(C)(C)C(CC2)OC(=O)C)C)C)C(C(OC(=O)C)C/C=C(/C(=O)O)\C)C
Physicochemical Properties
| Formula |
C36H54O9 |
| Molecular wieght(g/mol) |
630.81 |
| Num. of Heavy atoms |
45 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
11 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
171.51 |
| TPSA (square Angstrom) |
136.43 |
Lipophilicity
| iLOGP |
3.83 |
| XLOGP3 |
5.53 |
| WLOGP |
6.17 |
| MLOGP |
4.15 |
| Silicos-IT LOGP |
5.86 |
| Consensus LOGP |
5.11 |
Water Solubility
| ESOL |
|
| LogS |
-6.51 |
Solubility(mg/ml) |
1.95E-04 |
Solubility(mol/l) |
3.10E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.15 |
Solubility(mg/ml) |
4.42E-06 |
Solubility(mol/l) |
7.00E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.35 |
Solubility(mg/ml) |
2.79E-03 |
Solubility(mol/l) |
4.43E-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) |
-6.22 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
2 |
| 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 |
7.19 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
