Cordysinin B
IUPAC name: (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CAS Number: 2140-79-6
Class: Nucleoside
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
CO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO
Physicochemical Properties
| Formula |
C11H15N5O4 |
| Molecular wieght(g/mol) |
281.27 |
| Num. of Heavy atoms |
20 |
| Num. of Aromatic Heavy atoms |
9 |
| Fraction Csp3 |
0.55 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
7 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
67.40 |
| TPSA (square Angstrom) |
128.54 |
Lipophilicity
| iLOGP |
1.24 |
| XLOGP3 |
-0.51 |
| WLOGP |
-1.64 |
| MLOGP |
-2.43 |
| Silicos-IT LOGP |
-1.89 |
| Consensus LOGP |
-1.05 |
Water Solubility
| ESOL |
|
| LogS |
-1.40 |
Solubility(mg/ml) |
1.13E+01 |
Solubility(mol/l) |
4.00E-02 |
Class |
Very soluble |
| Ali |
|
| LogS |
-1.72 |
Solubility(mg/ml) |
5.34E+00 |
Solubility(mol/l) |
1.90E-02 |
Class |
Very soluble |
| Silicos-IT |
|
| LogS |
-0.29 |
Solubility(mg/ml) |
1.45E+02 |
Solubility(mol/l) |
5.14E-01 |
Class |
Soluble |
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) |
-8.38 |
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 |
0 |
| Synthetic Accessibility |
4.01 |
Biological Activity
| Biological Activity |
JID |
| Anti-inflammatory |
14 |
