Vitexin
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2,3,4,5,6)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CAS Number: 3681-93-4
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
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
Physicochemical Properties
| Formula |
C21H20O10 |
| Molecular wieght(g/mol) |
432.38 |
| Num. of Heavy atoms |
31 |
| Num. of Aromatic Heavy atoms |
16 |
| Fraction Csp3 |
0.29 |
| Num. of Rotatable bonds |
3 |
| Num. of H-bond acceptors |
10 |
| Num. of H-bonds donors |
7 |
| Molar Refractivity |
106.61 |
| TPSA (square Angstrom) |
181.05 |
Lipophilicity
| iLOGP |
1.63 |
| XLOGP3 |
0.21 |
| WLOGP |
-0.23 |
| MLOGP |
-2.02 |
| Silicos-IT LOGP |
0.33 |
| Consensus LOGP |
-0.02 |
Water Solubility
| ESOL |
|
| LogS |
-2.84 |
Solubility(mg/ml) |
6.29E-01 |
Solubility(mol/l) |
1.46E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-3.57 |
Solubility(mg/ml) |
1.16E-01 |
Solubility(mol/l) |
2.68E-04 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.38 |
Solubility(mg/ml) |
1.81E+00 |
Solubility(mol/l) |
4.20E-03 |
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) |
-8.79 |
Druglikeness
| Lipinski Num. violations |
1 |
| Ghose Num. violations |
0 |
| Veber Num. violations |
1 |
| Egan Num. violations |
1 |
| Muegge Num. violations |
2 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
0 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
5.12 |
