Erinacerin B
IUPAC name: 4-hydroxy-5-[(2,5)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3-2-benzofuran-1-one
CAS Number: 870193-55-8
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(/C[C@@H](C=C(C)C)O)\C)O
Physicochemical Properties
| Formula |
C19H24O5 |
| Molecular wieght(g/mol) |
332.39 |
| Num. of Heavy atoms |
24 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.42 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
92.72 |
| TPSA (square Angstrom) |
75.99 |
Lipophilicity
| iLOGP |
2.61 |
| XLOGP3 |
3.64 |
| WLOGP |
3.13 |
| MLOGP |
2.30 |
| Silicos-IT LOGP |
4.13 |
| Consensus LOGP |
3.16 |
Water Solubility
| ESOL |
|
| LogS |
-3.98 |
Solubility(mg/ml) |
3.46E-02 |
Solubility(mol/l) |
1.04E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-4.92 |
Solubility(mg/ml) |
3.96E-03 |
Solubility(mol/l) |
1.19E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-3.73 |
Solubility(mg/ml) |
6.23E-02 |
Solubility(mol/l) |
1.87E-04 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
Yes |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.74 |
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 |
1 |
| Synthetic Accessibility |
3.61 |
