Erinacine D
IUPAC name: 9-ethoxy-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]indene-8-carbaldehyde
CAS Number: 157397-40-5
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
CCOC1CC2C3=C(CCC3(C)CCC2(C(C=C1C=O)OC1OCC(C(C1O)O)O)C)C(C)C
Physicochemical Properties
| Formula |
C27H42O7 |
| Molecular wieght(g/mol) |
478.62 |
| Num. of Heavy atoms |
34 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.81 |
| Num. of Rotatable bonds |
6 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
128.92 |
| TPSA (square Angstrom) |
105.45 |
Lipophilicity
| iLOGP |
3.51 |
| XLOGP3 |
1.71 |
| WLOGP |
2.91 |
| MLOGP |
1.44 |
| Silicos-IT LOGP |
2.92 |
| Consensus LOGP |
2.50 |
Water Solubility
| ESOL |
|
| LogS |
-3.49 |
Solubility(mg/ml) |
1.55E-01 |
Solubility(mol/l) |
3.25E-04 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.54 |
Solubility(mg/ml) |
1.38E-01 |
Solubility(mol/l) |
2.88E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.92 |
Solubility(mg/ml) |
5.78E-01 |
Solubility(mol/l) |
1.21E-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) |
-8.01 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| 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 |
6.74 |
