Erinacine R
IUPAC name: (3aS,5aR,6S,9R,10aR)-9-(Acetyloxy)-2,3,3a,4,5,5a,6,9,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)-4-oxo-6-(β-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde
CAS Number: 1159203-25-4
Class: Aldehyde
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=CC1=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(C(=O)C2)C)C(C)C)C
Physicochemical Properties
| Formula |
C27H38O9 |
| Molecular wieght(g/mol) |
506.59 |
| Num. of Heavy atoms |
36 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.74 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
9 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
129.32 |
| TPSA (square Angstrom) |
139.59 |
Lipophilicity
| iLOGP |
3.46 |
| XLOGP3 |
-0.26 |
| WLOGP |
1.62 |
| MLOGP |
0.51 |
| Silicos-IT LOGP |
2.18 |
| Consensus LOGP |
1.50 |
Water Solubility
| ESOL |
|
| LogS |
-2.42 |
Solubility(mg/ml) |
1.92E+00 |
Solubility(mol/l) |
3.79E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.21 |
Solubility(mg/ml) |
3.10E+00 |
Solubility(mol/l) |
6.13E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.32 |
Solubility(mg/ml) |
2.42E+00 |
Solubility(mol/l) |
4.79E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-9.57 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
2 |
| 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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.65 |
