Ganoderic acid Y
IUPAC name: (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic aci
CAS Number: 86377-52-8
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]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C
Physicochemical Properties
| Formula |
C30H46O3 |
| Molecular wieght(g/mol) |
454.68 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
5 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
138.34 |
| TPSA (square Angstrom) |
57.53 |
Lipophilicity
| iLOGP |
4.43 |
| XLOGP3 |
7.32 |
| WLOGP |
7.32 |
| MLOGP |
5.63 |
| Silicos-IT LOGP |
6.33 |
| Consensus LOGP |
6.21 |
Water Solubility
| ESOL |
|
| LogS |
-6.94 |
Solubility(mg/ml) |
5.21E-05 |
Solubility(mol/l) |
1.15E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.36 |
Solubility(mg/ml) |
2.01E-06 |
Solubility(mol/l) |
4.41E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.69 |
Solubility(mg/ml) |
9.33E-04 |
Solubility(mol/l) |
2.05E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-3.88 |
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 |
6.24 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
