Erinacine I
IUPAC name: [(1,2,5,10,12)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.0.0]pentadeca-8,13-dien-13-yl]methyl acetate
CAS Number: 197640-46-3
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
CC(=O)OCC1=C[C@]2(O[C@@H]1C[C@H]1[C@@]2(C)CC[C@@]2(C1=C(CC2)C(C)C)C)O
Physicochemical Properties
| Formula |
C22H32O4 |
| Molecular wieght(g/mol) |
360.49 |
| Num. of Heavy atoms |
26 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.77 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
4 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
101.51 |
| TPSA (square Angstrom) |
55.76 |
Lipophilicity
| iLOGP |
3.56 |
| XLOGP3 |
2.62 |
| WLOGP |
4.14 |
| MLOGP |
3.65 |
| Silicos-IT LOGP |
4.19 |
| Consensus LOGP |
3.63 |
Water Solubility
| ESOL |
|
| LogS |
-3.46 |
Solubility(mg/ml) |
1.25E-01 |
Solubility(mol/l) |
3.45E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.44 |
Solubility(mg/ml) |
1.31E-01 |
Solubility(mol/l) |
3.62E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.18 |
Solubility(mg/ml) |
2.37E-02 |
Solubility(mol/l) |
6.58E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
Yes |
| Log Kp (skin permeation) (cm/s) |
-6.64 |
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 |
6.01 |
