5,6-Epoxyergosterol
IUPAC name: (24R)-5,6alpha-Epoxy-24-methyl-5alpha-cholesta-7,22-diene-3beta-ol
CAS Number: 23637-31-2
Class: Terpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
Physicochemical Properties
| Formula |
C28H44O2 |
| Molecular wieght(g/mol) |
412.65 |
| Num. of Heavy atoms |
30 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
126.96 |
| TPSA (square Angstrom) |
32.76 |
Lipophilicity
| iLOGP |
4.69 |
| XLOGP3 |
6.58 |
| WLOGP |
6.54 |
| MLOGP |
5.50 |
| Silicos-IT LOGP |
6.29 |
| Consensus LOGP |
5.92 |
Water Solubility
| ESOL |
|
| LogS |
-6.28 |
Solubility(mg/ml) |
2.17E-04 |
Solubility(mol/l) |
5.25E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.07 |
Solubility(mg/ml) |
3.53E-05 |
Solubility(mol/l) |
8.57E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.79 |
Solubility(mg/ml) |
6.74E-03 |
Solubility(mol/l) |
1.63E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-4.15 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
7.28 |
Biological Activity
| Biological Activity |
JID |
| Anticancer |
12 |
