Erinacine P
IUPAC name: [8-formyl-3,5-dimethyl-1-propan-2-yl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,9,10,10-octahydrocyclohepta[e]inden-9-yl] acetate
CAS Number: 291532-17-7
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
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(CC2)C)C(C)C)C
Physicochemical Properties
| Formula |
C27H40O8 |
| Molecular wieght(g/mol) |
492.60 |
| Num. of Heavy atoms |
35 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.78 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
8 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
129.12 |
| TPSA (square Angstrom) |
122.52 |
Lipophilicity
| iLOGP |
2.88 |
| XLOGP3 |
1.38 |
| WLOGP |
2.44 |
| MLOGP |
1.37 |
| Silicos-IT LOGP |
2.48 |
| Consensus LOGP |
2.11 |
Water Solubility
| ESOL |
|
| LogS |
-3.37 |
Solubility(mg/ml) |
2.11E-01 |
Solubility(mol/l) |
4.29E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.56 |
Solubility(mg/ml) |
1.37E-01 |
Solubility(mol/l) |
2.78E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.45 |
Solubility(mg/ml) |
1.76E+00 |
Solubility(mol/l) |
3.57E-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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-8.33 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
2 |
| 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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.60 |
