Erinacine G
IUPAC name: 1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0.0.0]nonadec-14-en-11-one
CAS Number: 182927-59-9
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
CC(C(=O)CC[C@]1(C)CC[C@@]2([C@@H](C1=O)CC=C1[C@@H]3[C@@H]2O[C@H]2[C@]3(O)[C@H]([C@@]([C@@H]1O)(CO2)O)O)C)C
Physicochemical Properties
| Formula |
C25H36O8 |
| Molecular wieght(g/mol) |
464.55 |
| Num. of Heavy atoms |
33 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.84 |
| Num. of Rotatable bonds |
4 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
118.02 |
| TPSA (square Angstrom) |
133.52 |
Lipophilicity
| iLOGP |
1.90 |
| XLOGP3 |
-0.79 |
| WLOGP |
0.88 |
| MLOGP |
0.25 |
| Silicos-IT LOGP |
1.92 |
| Consensus LOGP |
0.83 |
Water Solubility
| ESOL |
|
| LogS |
-1.96 |
Solubility(mg/ml) |
5.11E+00 |
Solubility(mol/l) |
1.10E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.54 |
Solubility(mg/ml) |
1.35E+01 |
Solubility(mol/l) |
2.92E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-2.20 |
Solubility(mg/ml) |
2.95E+00 |
Solubility(mol/l) |
6.35E-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) |
-9.69 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
0 |
| Egan Num. violations |
1 |
| 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 |
6.89 |
