Cordysinin C
IUPAC name: (1R)-1-(9H-pyrido[3,4-b]indol-1-yl)ethanol
CAS Number: 1330197-18-6
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
C[C@H](c1nccc2c1[nH]c1c2cccc1)O
Physicochemical Properties
| Formula |
C13H12N2O |
| Molecular wieght(g/mol) |
212.25 |
| Num. of Heavy atoms |
16 |
| Num. of Aromatic Heavy atoms |
13 |
| Fraction Csp3 |
0.15 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
2 |
| Molar Refractivity |
64.53 |
| TPSA (square Angstrom) |
48.91 |
Lipophilicity
| iLOGP |
1.91 |
| XLOGP3 |
1.87 |
| WLOGP |
2.45 |
| MLOGP |
1.29 |
| Silicos-IT LOGP |
3.04 |
| Consensus LOGP |
2.11 |
Water Solubility
| ESOL |
|
| LogS |
-2.87 |
Solubility(mg/ml) |
2.87E-01 |
Solubility(mol/l) |
1.35E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.52 |
Solubility(mg/ml) |
6.43E-01 |
Solubility(mol/l) |
3.03E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-4.45 |
Solubility(mg/ml) |
7.46E-03 |
Solubility(mol/l) |
3.52E-05 |
Class |
Moderately soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
Yes |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
Yes |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
Yes |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-6.27 |
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 |
2.27 |
Biological Activity
| Biological Activity |
JID |
| Anti-inflammatory |
14 |
