Hericene B
IUPAC name: [4-[(2)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl ()-octadec-9-enoate
CAS Number: 157207-55-1
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
CCCCCCCC/C=C\CCCCCCCC(=O)OCc1cc(OC)c(c(c1C=O)O)C/C=C(/CCC=C(C)C)\C
Physicochemical Properties
| Formula |
C37H58O5 |
| Molecular wieght(g/mol) |
582.85 |
| Num. of Heavy atoms |
42 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.62 |
| Num. of Rotatable bonds |
25 |
| Num. of H-bond acceptors |
5 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
179.93 |
| TPSA (square Angstrom) |
72.83 |
Lipophilicity
| iLOGP |
7.09 |
| XLOGP3 |
12.50 |
| WLOGP |
10.38 |
| MLOGP |
5.84 |
| Silicos-IT LOGP |
12.05 |
| Consensus LOGP |
9.57 |
Water Solubility
| ESOL |
|
| LogS |
-9.78 |
Solubility(mg/ml) |
9.58E-08 |
Solubility(mol/l) |
1.64E-10 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-14.05 |
Solubility(mg/ml) |
5.17E-12 |
Solubility(mol/l) |
8.87E-15 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-10.41 |
Solubility(mg/ml) |
2.25E-08 |
Solubility(mol/l) |
3.86E-11 |
Class |
Insoluble |
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) |
-0.98 |
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 |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
5.20 |
