Erinacine B
IUPAC name: 17,18-dihydroxy-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.0.0.0]docosa-8,12-diene-13-carbaldehyde
CAS Number: 156101-10-9
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=CC[C@H]2[C@@]([C@@H]3[C@@H]1O[C@H]1C(O3)OC[C@H]([C@@H]1O)O)(C)CC[C@@]1(C2=C(CC1)C(C)C)C
Physicochemical Properties
| Formula |
C25H36O6 |
| Molecular wieght(g/mol) |
432.55 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.80 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
116.03 |
| TPSA (square Angstrom) |
85.22 |
Lipophilicity
| iLOGP |
3.19 |
| XLOGP3 |
1.94 |
| WLOGP |
2.92 |
| MLOGP |
1.83 |
| Silicos-IT LOGP |
2.74 |
| Consensus LOGP |
2.52 |
Water Solubility
| ESOL |
|
| LogS |
-3.61 |
Solubility(mg/ml) |
1.06E-01 |
Solubility(mol/l) |
2.44E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.35 |
Solubility(mg/ml) |
1.91E-01 |
Solubility(mol/l) |
4.43E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.74 |
Solubility(mg/ml) |
7.85E-01 |
Solubility(mol/l) |
1.82E-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) |
-7.56 |
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 |
2 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
6.45 |
