Hericenone A
IUPAC name: 5-[(2)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-4-hydroxy-6-methoxy-3-2-benzofuran-1-one
CAS Number: 126654-52-2
Class: Furanone
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 4 |
เห็ดหัวลิง |
Lion's Mane |
Hericium erinaceus
|
Hericiaceae |
2D Structure
Compound Properties
SMILES
COc1cc2C(=O)OCc2c(c1C/C=C(/CC(=O)C=C(C)C)\C)O
Physicochemical Properties
| Formula |
C19H22O5 |
| Molecular wieght(g/mol) |
330.37 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.37 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
91.76 |
| TPSA (square Angstrom) |
72.83 |
Lipophilicity
| iLOGP |
3.06 |
| XLOGP3 |
3.59 |
| WLOGP |
3.33 |
| MLOGP |
2.22 |
| Silicos-IT LOGP |
4.45 |
| Consensus LOGP |
3.33 |
Water Solubility
| ESOL |
|
| LogS |
-3.94 |
Solubility(mg/ml) |
3.80E-02 |
Solubility(mol/l) |
1.15E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.81 |
Solubility(mg/ml) |
5.16E-03 |
Solubility(mol/l) |
1.56E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.20 |
Solubility(mg/ml) |
2.07E-02 |
Solubility(mol/l) |
6.25E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-5.77 |
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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.17 |
