(22E)-ergosta-5,7,9(11),22-tetraen-3beta-ol
IUPAC name: (3,10,13,14,17)-17-[(,2,5)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1-cyclopenta[a]phenanthren-3-ol
CAS Number: 516-85-8
Class: Terpenoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
O[C@H]1CC[C@]2(C(=CC=C3C2=CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C
Physicochemical Properties
| Formula |
C28H42O |
| Molecular wieght(g/mol) |
394.63 |
| Num. of Heavy atoms |
29 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.71 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
127.00 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
4.79 |
| XLOGP3 |
6.86 |
| WLOGP |
7.25 |
| MLOGP |
6.24 |
| Silicos-IT LOGP |
6.43 |
| Consensus LOGP |
6.32 |
Water Solubility
| ESOL |
|
| LogS |
-6.34 |
Solubility(mg/ml) |
1.79E-04 |
Solubility(mol/l) |
4.52E-07 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-7.09 |
Solubility(mg/ml) |
3.17E-05 |
Solubility(mol/l) |
8.04E-08 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-5.04 |
Solubility(mg/ml) |
3.57E-03 |
Solubility(mol/l) |
9.04E-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) |
-3.84 |
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 |
6.57 |
