Erinacine F
IUPAC name: (4R,9R,12R,13S,21R)-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5-diene-18,19,20,22-tetrol
CAS Number: CID_10342778
Class: Alcohol
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(C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@]3(C)CC[C@]2(CC1)C)O[C@@H]1[C@@]5(O)[C@@H]([C@@]([C@H]4O)(O)CO1)O)C
Physicochemical Properties
| Formula |
C25H36O6 |
| Molecular wieght(g/mol) |
432.55 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.84 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
4 |
| Molar Refractivity |
115.03 |
| TPSA (square Angstrom) |
99.38 |
Lipophilicity
| iLOGP |
2.96 |
| XLOGP3 |
0.55 |
| WLOGP |
2.05 |
| MLOGP |
1.93 |
| Silicos-IT LOGP |
2.17 |
| Consensus LOGP |
1.93 |
Water Solubility
| ESOL |
|
| LogS |
-2.80 |
Solubility(mg/ml) |
6.82E-01 |
Solubility(mol/l) |
1.58E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.21 |
Solubility(mg/ml) |
2.67E+00 |
Solubility(mol/l) |
6.18E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.38 |
Solubility(mg/ml) |
1.79E+00 |
Solubility(mol/l) |
4.15E-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) |
-8.55 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
7.00 |
