Hericerin A
IUPAC name: 5-[(2)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-(2-hydroxyethyl)-6-methoxy-3-isoindol-1-one
CAS Number: 1629208-29-2
Class: Indolone
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
OCCN1Cc2c(C1=O)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)OC
Physicochemical Properties
| Formula |
C21H29NO4 |
| Molecular wieght(g/mol) |
359.46 |
| Num. of Heavy atoms |
26 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.48 |
| Num. of Rotatable bonds |
8 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
108.06 |
| TPSA (square Angstrom) |
70.00 |
Lipophilicity
| iLOGP |
3.49 |
| XLOGP3 |
3.67 |
| WLOGP |
3.05 |
| MLOGP |
2.34 |
| Silicos-IT LOGP |
4.36 |
| Consensus LOGP |
3.38 |
Water Solubility
| ESOL |
|
| LogS |
-4.02 |
Solubility(mg/ml) |
3.41E-02 |
Solubility(mol/l) |
9.47E-05 |
Class |
Moderately soluble |
| Ali |
|
| LogS |
-4.83 |
Solubility(mg/ml) |
5.32E-03 |
Solubility(mol/l) |
1.48E-05 |
Class |
Moderately soluble |
| Silicos-IT |
|
| LogS |
-4.47 |
Solubility(mg/ml) |
1.22E-02 |
Solubility(mol/l) |
3.38E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.89 |
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 |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
3.11 |
