Cordysinin A
IUPAC name: (3S,6R,8aS)-6-hydroxy-3-(2-methylpropyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CAS Number: 1330197-09-5
Class: Cyclodipeptide
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 2 |
ถั่งเช่าทิเบต |
caterpillar fungus |
Cordyceps sinensis (Berk.) Sacc. |
Ophiocordycipitaceae |
2D Structure
Compound Properties
SMILES
CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)[C@H](O)CC2)C
Physicochemical Properties
| Formula |
C11H18N2O3 |
| Molecular wieght(g/mol) |
226.27 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
0.82 |
| Num. of Rotatable bonds |
2 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
65.85 |
| TPSA (square Angstrom) |
69.64 |
Lipophilicity
| iLOGP |
1.64 |
| XLOGP3 |
0.60 |
| WLOGP |
-0.92 |
| MLOGP |
0.22 |
| Silicos-IT LOGP |
0.12 |
| Consensus LOGP |
0.33 |
Water Solubility
| ESOL |
|
| LogS |
-1.49 |
Solubility(mg/ml) |
7.34E+00 |
Solubility(mol/l) |
3.24E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.64 |
Solubility(mg/ml) |
5.23E+00 |
Solubility(mol/l) |
2.31E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.95 |
Solubility(mg/ml) |
2.52E+01 |
Solubility(mol/l) |
1.11E-01 |
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) |
-7.25 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
1 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
0 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
3.00 |
Biological Activity
| Biological Activity |
JID |
| Anti-inflammatory |
14 |
