Hericenone H
IUPAC name: [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl (9,12)-octadeca-9,12-dienoate
CAS Number: 141973-37-7
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)c2c(c1C=O)OC(CC2)(C)CC(=O)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 |
0.59 |
| Num. of Rotatable bonds |
22 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
177.71 |
| TPSA (square Angstrom) |
78.90 |
Lipophilicity
| iLOGP |
6.79 |
| XLOGP3 |
9.55 |
| WLOGP |
9.22 |
| MLOGP |
4.56 |
| Silicos-IT LOGP |
11.43 |
| Consensus LOGP |
8.31 |
Water Solubility
| ESOL |
|
| LogS |
-8.20 |
Solubility(mg/ml) |
3.79E-06 |
Solubility(mol/l) |
6.37E-09 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-11.12 |
Solubility(mg/ml) |
4.53E-09 |
Solubility(mol/l) |
7.62E-12 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.86 |
Solubility(mg/ml) |
8.19E-08 |
Solubility(mol/l) |
1.38E-10 |
Class |
Poorly soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| 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) |
-3.15 |
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 |
5.80 |
