Lentinamycin
IUPAC name: 2,3-Octadiene-5,7-diyn-1-ol
CAS Number: 51864-98-3
Class: Alcohol
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 13 |
เห็ดหอม |
shiitake |
Lentinus edodes (Berk.) Sing. |
Marasmiaceae |
2D Structure
Compound Properties
SMILES
OCC=C=CC#CC#C
Physicochemical Properties
| Formula |
C8H6O |
| Molecular wieght(g/mol) |
118.13 |
| Num. of Heavy atoms |
9 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.12 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
1 |
| Num. of H-bonds donors |
1 |
| Molar Refractivity |
36.29 |
| TPSA (square Angstrom) |
20.23 |
Lipophilicity
| iLOGP |
2.12 |
| XLOGP3 |
0.30 |
| WLOGP |
0.49 |
| MLOGP |
1.78 |
| Silicos-IT LOGP |
1.30 |
| Consensus LOGP |
1.20 |
Water Solubility
| ESOL |
|
| LogS |
-0.70 |
Solubility(mg/ml) |
2.38E+01 |
Solubility(mol/l) |
2.02E-01 |
Class |
Very soluble |
| Ali |
|
| LogS |
-0.29 |
Solubility(mg/ml) |
6.10E+01 |
Solubility(mol/l) |
5.16E-01 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
0.04 |
Solubility(mg/ml) |
1.31E+02 |
Solubility(mol/l) |
1.11E+00 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| 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) |
-6.81 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.26 |
Biological Activity
| Biological Activity |
JID |
| Antibacterial |
11 |
| Antifungal |
11 |
