24-Methylcholest-7-en-3beta-ol
IUPAC name: (3S,9R,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CAS Number: 18725-34-3
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
CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2)O)C
Physicochemical Properties
| Formula |
C29H50O |
| Molecular wieght(g/mol) |
414.71 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.93 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
133.23 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
5.09 |
| XLOGP3 |
9.08 |
| WLOGP |
8.02 |
| MLOGP |
6.73 |
| Silicos-IT LOGP |
7.04 |
| Consensus LOGP |
7.19 |
Water Solubility
| ESOL |
|
| LogS |
-7.74 |
Solubility(mg/ml) |
7.62E-06 |
Solubility(mol/l) |
1.84E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-9.40 |
Solubility(mg/ml) |
1.66E-07 |
Solubility(mol/l) |
4.00E-10 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-6.19 |
Solubility(mg/ml) |
2.69E-04 |
Solubility(mol/l) |
6.49E-07 |
Class |
Poorly 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 |
No |
| Log Kp (skin permeation) (cm/s) |
-2.38 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.18 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
7 |
| Anti-HIV |
7 |
| Hypoglycemic |
7 |
| Antiplatelet aggregation |
7 |
| Neuroprotective |
7 |
| Hepatoprotective |
7 |
| Antiobesity |
7 |
