24-Methylcholesta-7,22-dien-3beta-ol
IUPAC name: (3S,9R,10S,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-3-en-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: 41388-21-0
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@H]1CC[C@]2(C(C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(C(C)C)C)C)C)C
Physicochemical Properties
| Formula |
C28H46O |
| Molecular wieght(g/mol) |
398.66 |
| Num. of Heavy atoms |
29 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
127.95 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
4.85 |
| XLOGP3 |
7.76 |
| WLOGP |
7.41 |
| MLOGP |
6.43 |
| Silicos-IT LOGP |
6.45 |
| Consensus LOGP |
6.58 |
Water Solubility
| ESOL |
|
| LogS |
-6.94 |
Solubility(mg/ml) |
4.61E-05 |
Solubility(mol/l) |
1.16E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-8.03 |
Solubility(mg/ml) |
3.73E-06 |
Solubility(mol/l) |
9.36E-09 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.08 |
Solubility(mg/ml) |
3.34E-03 |
Solubility(mol/l) |
8.38E-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) |
-3.22 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| 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 |
5.97 |
Biological Activity
| Biological Activity |
JID |
| Antitumour |
7 |
| Anti-HIV |
7 |
| Hypoglycemic |
7 |
| Antiplatelet aggregation |
7 |
| Neuroprotective |
7 |
| Hepatoprotective |
7 |
| Antiobesity |
7 |
