Hericenone J
IUPAC name: 6-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-7-hydroxy-5-methoxy-1(3H)-isobenzofuranone
CAS Number: 1094030-09-7
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
COc1cc2COC(=O)c2c(c1C/C=C(/CCC=C(C)C)\C)O
Physicochemical Properties
| Formula |
C19H24O4 |
| Molecular wieght(g/mol) |
316.39 |
| Num. of Heavy atoms |
23 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.42 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
91.56 |
| TPSA (square Angstrom) |
55.76 |
Lipophilicity
| iLOGP |
3.68 |
| XLOGP3 |
5.30 |
| WLOGP |
4.15 |
| MLOGP |
3.12 |
| Silicos-IT LOGP |
4.89 |
| Consensus LOGP |
4.23 |
Water Solubility
| ESOL |
|
| LogS |
-4.94 |
Solubility(mg/ml) |
3.65E-03 |
Solubility(mol/l) |
1.15E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-6.22 |
Solubility(mg/ml) |
1.90E-04 |
Solubility(mol/l) |
6.00E-07 |
Class |
Poorly soluble |
| Silicos-IT |
|
| LogS |
-4.67 |
Solubility(mg/ml) |
6.81E-03 |
Solubility(mol/l) |
2.15E-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 |
No |
| Log Kp (skin permeation) (cm/s) |
-4.47 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
1 |
| Synthetic Accessibility |
3.11 |
