Ganolucidic acid B
IUPAC name: (6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CAS Number: 98683-75-1
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(CC(C(=O)O)C)CC(C1CC(C2(C1(C)CC(=O)C1=C2CCC2C1(C)CCC(C2(C)C)O)C)O)C
Physicochemical Properties
| Formula |
C30H46O6 |
| Molecular wieght(g/mol) |
502.68 |
| Num. of Heavy atoms |
36 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.83 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
140.85 |
| TPSA (square Angstrom) |
111.90 |
Lipophilicity
| iLOGP |
2.74 |
| XLOGP3 |
3.80 |
| WLOGP |
4.95 |
| MLOGP |
3.14 |
| Silicos-IT LOGP |
5.28 |
| Consensus LOGP |
3.98 |
Water Solubility
| ESOL |
|
| LogS |
-4.95 |
Solubility(mg/ml) |
5.58E-03 |
Solubility(mol/l) |
1.11E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-5.84 |
Solubility(mg/ml) |
7.19E-04 |
Solubility(mol/l) |
1.43E-06 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-5.09 |
Solubility(mg/ml) |
4.04E-03 |
Solubility(mol/l) |
8.04E-06 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-6.67 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.56 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.40 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
7 |
| Anti-HIV |
7 |
| Hypoglycemic |
7 |
| Antiplatelet aggregation |
7 |
| Neuroprotective |
7 |
| Hepatoprotective |
7 |
| Antiobesity |
7 |
