Blennin C
IUPAC name: 4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2-furan-5-one
CAS Number: 62824-38-8
Class: Ketone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 37 |
เห็ดหล่มขาว |
milk-white russula |
Russula delica Fr. |
Russulaceae |
2D Structure
Compound Properties
SMILES
OCC1=C(C[C@H](C2=CCC(C2)(C)C)C)C(=O)OC1
Physicochemical Properties
| Formula |
C15H22O3 |
| Molecular wieght(g/mol) |
250.33 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.67 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
71.23 |
| TPSA (square Angstrom) |
46.53 |
Lipophilicity
| iLOGP |
2.73 |
| XLOGP3 |
1.64 |
| WLOGP |
2.60 |
| MLOGP |
2.47 |
| Silicos-IT LOGP |
3.57 |
| Consensus LOGP |
2.60 |
Water Solubility
| ESOL |
|
| LogS |
-2.16 |
Solubility(mg/ml) |
1.73E+00 |
Solubility(mol/l) |
6.90E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.23 |
Solubility(mg/ml) |
1.47E+00 |
Solubility(mol/l) |
5.89E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-3.17 |
Solubility(mg/ml) |
1.71E-01 |
Solubility(mol/l) |
6.82E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.66 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.99 |
