12-hydroxy Ganoderic acid C2
IUPAC name: (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,15S,17R)-3,7,12,15-tetrahydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
CAS Number: 942936-52-9
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
O=C(C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)[C@H](O)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C)C[C@H](C(=O)O)C
Physicochemical Properties
| Formula |
C30H46O8 |
| Molecular wieght(g/mol) |
534.68 |
| Num. of Heavy atoms |
38 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
143.17 |
| TPSA (square Angstrom) |
152.36 |
Lipophilicity
| iLOGP |
2.25 |
| XLOGP3 |
1.95 |
| WLOGP |
2.89 |
| MLOGP |
1.55 |
| Silicos-IT LOGP |
3.52 |
| Consensus LOGP |
2.43 |
Water Solubility
| ESOL |
|
| LogS |
-3.99 |
Solubility(mg/ml) |
5.50E-02 |
Solubility(mol/l) |
1.03E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.77 |
Solubility(mg/ml) |
8.99E-03 |
Solubility(mol/l) |
1.68E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.45 |
Solubility(mg/ml) |
1.91E-01 |
Solubility(mol/l) |
3.57E-04 |
Class |
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) |
-8.18 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.11 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.74 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
9 |
