Methyl Ganoderic acid I
IUPAC name: methyl 6-[(3S,5R,7S,10S,13R,14R,17S)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate
CAS Number: 98683-73-9
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([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
Physicochemical Properties
| Formula |
C31H46O8 |
| Molecular wieght(g/mol) |
546.69 |
| Num. of Heavy atoms |
39 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
7 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
146.57 |
| TPSA (square Angstrom) |
138.20 |
Lipophilicity
| iLOGP |
3.58 |
| XLOGP3 |
1.31 |
| WLOGP |
3.33 |
| MLOGP |
1.66 |
| Silicos-IT LOGP |
4.81 |
| Consensus LOGP |
2.94 |
Water Solubility
| ESOL |
|
| LogS |
-3.59 |
Solubility(mg/ml) |
1.40E-01 |
Solubility(mol/l) |
2.55E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.81 |
Solubility(mg/ml) |
8.41E-02 |
Solubility(mol/l) |
1.54E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-5.06 |
Solubility(mg/ml) |
4.76E-03 |
Solubility(mol/l) |
8.71E-06 |
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) |
-8.70 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.61 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
