Erinacine Q
IUPAC name: (3aR,5aR,6S,9R,10aR)-9-(Acetyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydro-8-(hydroxymethyl)-3a,5a-dimethyl-1-(1-methylethyl)cyclohept[e]inden-6-yl β-D-xylopyranoside
CAS Number: 435306-99-3
Class: Pyranoside
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
OCC1=C[C@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@]2([C@H](C[C@H]1OC(=O)C)C1=C(CC[C@@]1(CC2)C)C(C)C)C
Physicochemical Properties
| Formula |
C27H42O8 |
| Molecular wieght(g/mol) |
494.62 |
| Num. of Heavy atoms |
35 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
130.08 |
| TPSA (square Angstrom) |
125.68 |
Lipophilicity
| iLOGP |
3.78 |
| XLOGP3 |
0.86 |
| WLOGP |
2.23 |
| MLOGP |
1.46 |
| Silicos-IT LOGP |
2.17 |
| Consensus LOGP |
2.10 |
Water Solubility
| ESOL |
|
| LogS |
-3.05 |
Solubility(mg/ml) |
4.38E-01 |
Solubility(mol/l) |
8.86E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.08 |
Solubility(mg/ml) |
4.09E-01 |
Solubility(mol/l) |
8.26E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.33 |
Solubility(mg/ml) |
2.33E+00 |
Solubility(mol/l) |
4.72E-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) |
-8.71 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| 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 |
6.71 |
