Ganoderic acid TR1
IUPAC name: (E,6R)-6-[(5R,10S,13R,14R,15R,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CAS Number: 1225286-05-4
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
C[C@@H]([C@H]1C[C@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)CC/C=C(/C(=O)O)\C
Physicochemical Properties
| Formula |
C30H44O4 |
| Molecular wieght(g/mol) |
468.67 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.73 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
138.54 |
| TPSA (square Angstrom) |
74.60 |
Lipophilicity
| iLOGP |
3.80 |
| XLOGP3 |
5.65 |
| WLOGP |
6.50 |
| MLOGP |
4.70 |
| Silicos-IT LOGP |
6.04 |
| Consensus LOGP |
5.34 |
Water Solubility
| ESOL |
|
| LogS |
-5.98 |
Solubility(mg/ml) |
4.96E-04 |
Solubility(mol/l) |
1.06E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.98 |
Solubility(mg/ml) |
4.90E-05 |
Solubility(mol/l) |
1.05E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.56 |
Solubility(mg/ml) |
1.28E-03 |
Solubility(mol/l) |
2.74E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.15 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.28 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
