Erinacine C
IUPAC name: 13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.0.0.0]docosa-8,12-diene-17,18-diol
CAS Number: 156101-09-6
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
OCC1=CC[C@H]2[C@@]([C@@H]3[C@@H]1O[C@H]1[C@H](O3)OC[C@H]([C@@H]1O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C
Physicochemical Properties
| Formula |
C25H38O6 |
| Molecular wieght(g/mol) |
434.57 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.84 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
116.99 |
| TPSA (square Angstrom) |
88.38 |
Lipophilicity
| iLOGP |
3.82 |
| XLOGP3 |
1.42 |
| WLOGP |
2.71 |
| MLOGP |
1.93 |
| Silicos-IT LOGP |
2.44 |
| Consensus LOGP |
2.46 |
Water Solubility
| ESOL |
|
| LogS |
-3.30 |
Solubility(mg/ml) |
2.19E-01 |
Solubility(mol/l) |
5.05E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.88 |
Solubility(mg/ml) |
5.72E-01 |
Solubility(mol/l) |
1.32E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.62 |
Solubility(mg/ml) |
1.04E+00 |
Solubility(mol/l) |
2.40E-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) |
-7.94 |
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 |
6.65 |
