Cerevisterol
IUPAC name: (3,5,6,9,10,13,14,17)-17-[(,2,5)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CAS Number: 516-37-0
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@@](C1)(O)[C@H](O)C=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 |
C28H46O3 |
| Molecular wieght(g/mol) |
430.66 |
| 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 |
3 |
| Molar Refractivity |
130.31 |
| TPSA (square Angstrom) |
60.69 |
Lipophilicity
| iLOGP |
4.28 |
| XLOGP3 |
5.59 |
| WLOGP |
5.50 |
| MLOGP |
4.62 |
| Silicos-IT LOGP |
5.07 |
| Consensus LOGP |
5.01 |
Water Solubility
| ESOL |
|
| LogS |
-5.77 |
Solubility(mg/ml) |
7.35E-04 |
Solubility(mol/l) |
1.71E-06 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.63 |
Solubility(mg/ml) |
1.02E-04 |
Solubility(mol/l) |
2.36E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-3.89 |
Solubility(mg/ml) |
5.59E-02 |
Solubility(mol/l) |
1.30E-04 |
Class |
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) |
-4.96 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
1 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
2 |
| Synthetic Accessibility |
6.53 |
Biological Activity
| Biological Activity |
JID |
| inhibit 12-O-tetradecanoylphorbol-13-acetate (TPA)-induced
inflammatory |
64 |
