Cordysinin E
IUPAC name: (2R)-3-(9H-beta-Carbolin-1-yl)-1,2-propanediol
CAS Number: 1330197-19-7
Class: Alkaloid
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
OC[C@@H](Cc1nccc2c1[nH]c1c2cccc1)O
Physicochemical Properties
| Formula |
C14H14N2O2 |
| Molecular wieght(g/mol) |
242.27 |
| Num. of Heavy atoms |
18 |
| Num. of Aromatic Heavy atoms |
13 |
| Fraction Csp3 |
0.21 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
3 |
| Molar Refractivity |
70.50 |
| TPSA (square Angstrom) |
69.14 |
Lipophilicity
| iLOGP |
1.81 |
| XLOGP3 |
1.31 |
| WLOGP |
1.61 |
| MLOGP |
0.71 |
| Silicos-IT LOGP |
2.77 |
| Consensus LOGP |
1.64 |
Water Solubility
| ESOL |
|
| LogS |
-2.50 |
Solubility(mg/ml) |
7.59E-01 |
Solubility(mol/l) |
3.13E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.36 |
Solubility(mg/ml) |
1.05E+00 |
Solubility(mol/l) |
4.34E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.30 |
Solubility(mg/ml) |
1.21E-02 |
Solubility(mol/l) |
5.00E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.85 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
0 |
| 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 |
2.56 |
Biological Activity
| Biological Activity |
JID |
| Anti-inflammatory |
14 |
