3-Hydroxyhericenone F
IUPAC name: [(2,3)-8-formyl-3-hydroxy-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl hexadecanoate
CAS Number: 1094030-07-5
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
CCCCCCCCCCCCCCCC(=O)OCc1cc(OC)c2c(c1C=O)O[C@@]([C@H](C2)O)(C)CC(=O)C=C(C)C
Physicochemical Properties
| Formula |
C35H54O7 |
| Molecular wieght(g/mol) |
586.80 |
| Num. of Heavy atoms |
42 |
| Num. of Aromatic Heavy atoms |
6 |
| Fraction Csp3 |
0.69 |
| Num. of Rotatable bonds |
22 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
170.21 |
| TPSA (square Angstrom) |
99.13 |
Lipophilicity
| iLOGP |
6.05 |
| XLOGP3 |
9.11 |
| WLOGP |
7.86 |
| MLOGP |
3.56 |
| Silicos-IT LOGP |
10.05 |
| Consensus LOGP |
7.33 |
Water Solubility
| ESOL |
|
| LogS |
-7.87 |
Solubility(mg/ml) |
7.89E-06 |
Solubility(mol/l) |
1.35E-08 |
Class |
Poorly soluble |
| Ali |
|
| LogS |
-11.09 |
Solubility(mg/ml) |
4.81E-09 |
Solubility(mol/l) |
8.20E-12 |
Class |
Insoluble |
| Silicos-IT |
|
| LogS |
-9.70 |
Solubility(mg/ml) |
1.18E-07 |
Solubility(mol/l) |
2.01E-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 |
Yes |
| Log Kp (skin permeation) (cm/s) |
-3.41 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
4 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
2 |
| Leadlikeness Num. of violations |
3 |
| Synthetic Accessibility |
6.06 |
