Catechnin
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CAS Number: 7295-85-4
Class: Flavonoid
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 20 |
เห็ดกระดุม |
button mushroom |
Agaricus bisporus |
Agaricaceae |
2D Structure
Compound Properties
SMILES
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O
Physicochemical Properties
| Formula |
C15H14O6 |
| Molecular wieght(g/mol) |
290.27 |
| Num. of Heavy atoms |
21 |
| Num. of Aromatic Heavy atoms |
12 |
| Fraction Csp3 |
0.20 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
6 |
| Num. of H-bonds donors |
5 |
| Molar Refractivity |
74.33 |
| TPSA (square Angstrom) |
110.38 |
Lipophilicity
| iLOGP |
1.47 |
| XLOGP3 |
0.36 |
| WLOGP |
1.22 |
| MLOGP |
0.24 |
| Silicos-IT LOGP |
0.98 |
| Consensus LOGP |
0.85 |
Water Solubility
| ESOL |
|
| LogS |
-2.22 |
Solubility(mg/ml) |
1.74E+00 |
Solubility(mol/l) |
5.98E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.24 |
Solubility(mg/ml) |
1.66E+00 |
Solubility(mol/l) |
5.72E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.14 |
Solubility(mg/ml) |
2.09E+00 |
Solubility(mol/l) |
7.19E-03 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
High |
| BBB permeant |
No |
| Pgp substrate |
Yes |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-7.82 |
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 |
1 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
0 |
| Synthetic Accessibility |
3.50 |
