Hericenone I
IUPAC name: [4-[(2)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
CAS Number: 1094030-08-6
Class: Ester
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)OCc2c2c1CCC(O2)(C)CC(=O)C=C(C)C
Physicochemical Properties
| Formula |
C19H22O5 |
| Molecular wieght(g/mol) |
330.37 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.47 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
89.82 |
| TPSA (square Angstrom) |
61.83 |
Lipophilicity
| iLOGP |
3.01 |
| XLOGP3 |
3.03 |
| WLOGP |
3.22 |
| MLOGP |
2.30 |
| Silicos-IT LOGP |
4.57 |
| Consensus LOGP |
3.23 |
Water Solubility
| ESOL |
|
| LogS |
-3.72 |
Solubility(mg/ml) |
6.32E-02 |
Solubility(mol/l) |
1.91E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.99 |
Solubility(mg/ml) |
3.35E-02 |
Solubility(mol/l) |
1.01E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.84 |
Solubility(mg/ml) |
4.74E-03 |
Solubility(mol/l) |
1.44E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
Yes |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.16 |
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 |
3.71 |
