Ganoderic acid Theta
IUPAC name: (E,4S,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-hept-2-enoic acid
CAS Number: 294674-15-0
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
O[C@H](/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
Physicochemical Properties
| Formula |
C30H42O8 |
| Molecular wieght(g/mol) |
530.65 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.73 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
141.74 |
| TPSA (square Angstrom) |
149.20 |
Lipophilicity
| iLOGP |
2.20 |
| XLOGP3 |
2.27 |
| WLOGP |
3.02 |
| MLOGP |
1.39 |
| Silicos-IT LOGP |
4.21 |
| Consensus LOGP |
2.62 |
Water Solubility
| ESOL |
|
| LogS |
-4.23 |
Solubility(mg/ml) |
3.12E-02 |
Solubility(mol/l) |
5.89E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.04 |
Solubility(mg/ml) |
4.84E-03 |
Solubility(mol/l) |
9.12E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.00 |
Solubility(mg/ml) |
5.28E-02 |
Solubility(mol/l) |
9.95E-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) |
-7.93 |
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 |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.57 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
7 |
| Anti-HIV |
7 |
| Hypoglycemic |
7 |
| Antiplatelet aggregation |
7 |
| Neuroprotective |
7 |
| Hepatoprotective |
7 |
| Antiobesity |
7 |
