Hericenone E
IUPAC name: 4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-2-formyl-3-hydroxy-5-methoxybenzyl (9Z,12Z)-9,12-octadecadienoate
CAS Number: 137592-05-3
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
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)C/C=C(/CC(=O)C=C(C)C)\C
Physicochemical Properties
| Formula |
C37H54O6 |
| Molecular wieght(g/mol) |
594.82 |
| Num. of Heavy atoms |
43 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.54 |
| Num. of Rotatable bonds |
24 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
179.65 |
| TPSA (square Angstrom) |
89.90 |
Lipophilicity
| iLOGP |
6.97 |
| XLOGP3 |
10.66 |
| WLOGP |
9.33 |
| MLOGP |
4.88 |
| Silicos-IT LOGP |
11.44 |
| Consensus LOGP |
8.66 |
Water Solubility
| ESOL |
|
| LogS |
-8.76 |
Solubility(mg/ml) |
1.03E-06 |
Solubility(mol/l) |
1.73E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-12.50 |
Solubility(mg/ml) |
1.88E-10 |
Solubility(mol/l) |
3.16E-13 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.22 |
Solubility(mg/ml) |
3.58E-07 |
Solubility(mol/l) |
6.01E-10 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
No |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-2.36 |
Druglikeness
| Lipinski Num. violations |
2 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.17 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
3 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
5.21 |
Biological Activity
| Biological Activity |
JID |
| exhibit the activity of promoting NGF synthesis |
48 |
| Anti-angiogenic |
48 |
| Cytotoxicity |
48 |
| Antianxiety |
48 |
