Erinacine J
IUPAC name: (1,2,5,7,10,11,13,14,17,19)-11,14,18-trihydroxy-2,5-dimethyl-5-(4-methyl-3-oxopentyl)-12,16,20-trioxapentacyclo[15.2.1.0.0.0]icosan-6-one
CAS Number: 863308-72-9
Class: Ketone
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
O=C(C(C)C)CC[C@]1(C)CC[C@@]2([C@@H](C1=O)CC[C@H]1[C@@H]3[C@@H]2O[C@H]2[C@]3(O)[C@@H](O[C@@H]1O)[C@@H](CO2)O)C
Physicochemical Properties
| Formula |
C25H38O8 |
| Molecular wieght(g/mol) |
466.56 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.92 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
118.38 |
| TPSA (square Angstrom) |
122.52 |
Lipophilicity
| iLOGP |
2.88 |
| XLOGP3 |
0.77 |
| WLOGP |
1.57 |
| MLOGP |
0.75 |
| Silicos-IT LOGP |
2.03 |
| Consensus LOGP |
1.60 |
Water Solubility
| ESOL |
|
| LogS |
-2.95 |
Solubility(mg/ml) |
5.19E-01 |
Solubility(mol/l) |
1.11E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.92 |
Solubility(mg/ml) |
5.57E-01 |
Solubility(mol/l) |
1.19E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.31 |
Solubility(mg/ml) |
2.29E+00 |
Solubility(mol/l) |
4.91E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-8.60 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.24 |
