Ergosterol peroxide
IUPAC name: (1,2,5,6,9,10,13,15)-5-[(,2,5)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0.0.0]nonadec-18-en-13-ol
CAS Number: 2061-64-5
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 34 |
เห็ดลม |
flower mushrooms |
Lentinus polychrous Lév. |
Polyporaceae |
2D Structure
Compound Properties
SMILES
O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C
Physicochemical Properties
| Formula |
C28H44O3 |
| Molecular wieght(g/mol) |
428.65 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.86 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
128.08 |
| TPSA (square Angstrom) |
38.69 |
Lipophilicity
| iLOGP |
4.63 |
| XLOGP3 |
6.71 |
| WLOGP |
6.47 |
| MLOGP |
5.43 |
| Silicos-IT LOGP |
5.64 |
| Consensus LOGP |
5.78 |
Water Solubility
| ESOL |
|
| LogS |
-6.46 |
Solubility(mg/ml) |
1.48E-04 |
Solubility(mol/l) |
3.46E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.33 |
Solubility(mg/ml) |
2.02E-05 |
Solubility(mol/l) |
4.71E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.51 |
Solubility(mg/ml) |
1.32E-02 |
Solubility(mol/l) |
3.07E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-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 |
7.61 |
Biological Activity
| Biological Activity |
JID |
| inhibit 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced
inflammatory |
64 |
