Ergosta-4,6,8(14),22-tetraen-3-one
IUPAC name: (9,10,13,17)-17-[(,2,5)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CAS Number: 19254-69-4
Class: Terpenoid
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
CC([C@H](/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C
Physicochemical Properties
| Formula |
C28H40O |
| Molecular wieght(g/mol) |
392.62 |
| Num. of Heavy atoms |
29 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.68 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
126.04 |
| TPSA (square Angstrom) |
17.07 |
Lipophilicity
| iLOGP |
4.68 |
| XLOGP3 |
6.80 |
| WLOGP |
7.46 |
| MLOGP |
6.16 |
| Silicos-IT LOGP |
7.02 |
| Consensus LOGP |
6.42 |
Water Solubility
| ESOL |
|
| LogS |
-6.29 |
Solubility(mg/ml) |
1.99E-04 |
Solubility(mol/l) |
5.08E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-6.97 |
Solubility(mg/ml) |
4.25E-05 |
Solubility(mol/l) |
1.08E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.74 |
Solubility(mg/ml) |
7.14E-04 |
Solubility(mol/l) |
1.82E-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) |
-3.87 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
1 |
| 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 |
6.15 |
Biological Activity
| Biological Activity |
JID |
| inhibit 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced
inflammatory |
64 |
