Quercetin
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CAS Number: 117-39-5
Class: Flavonoid
Mushrooms contain this compound
13 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 9 | เห็ดหูหนู | Jew's ear | Auricularia auricular-judae (Hooker) Underw. | Auriculariaceae |
| 18 | เห็ดโคนปลวกจิก | - | Termitomyces clypeatus Heim. | Lyophyllaceae |
| 20 | เห็ดกระดุม | button mushroom | Agaricus bisporus | Agaricaceae |
| 23 | เห็ดน้ำแป้ง | White-green netted red mushroom | Russula alboareolata Hongo | Russulaceae |
| 25 | เห็ดขอนขาว | - | Lentinus squarrosulus Mont. | Polyporaceae |
| 29 | เห็ดฟานน้ำตาลแดง | Frying milk cap | Lactarius volemus (Fr.) Fr. | Russulaceae |
| 30 | เห็ดมันปู | Chanterelle | Cantharellus cibarius Fr. | Cantharellaceae |
| 32 | เห็ดระโงกเหลือง | half-dyed slender Caesar | Amanita hemibapha (Berk. & Br.) Sacc. Subsp. Javanica Cor. & Bas. | Amanitaceae |
| 34 | เห็ดลม | flower mushrooms | Lentinus polychrous Lév. | Polyporaceae |
| 36 | เห็ดหน้าม่วง | Charcoal burner | Russula cyanoxantha (Schaeff.) Fr. | Russulaceae |
| 37 | เห็ดหล่มขาว | milk-white russula | Russula delica Fr. | Russulaceae |
| 40 | เห็ดถ่านเล็ก | crowded russula | Russula densifolia Secr. ex Gillet | Russulaceae |
| 45 | เห็ดระโงกขาว | - | Amanita princeps Corner & Bas. | Amanitaceae |
3D Structure
2D Structure
Compound Properties
SMILES
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OPhysicochemical Properties
| Formula | C15H10O7 |
| Molecular wieght(g/mol) | 302.24 |
| Num. of Heavy atoms | 22 |
| Num. of Aromatic Heavy atoms | 16 |
| Fraction Csp3 | 0.00 |
| Num. of Rotatable bonds | 1 |
| Num. of H-bond acceptors | 7 |
| Num. of H-bonds donors | 5 |
| Molar Refractivity | 78.04 |
| TPSA (square Angstrom) | 131.36 |
Lipophilicity
| iLOGP | 1.63 |
| XLOGP3 | 1.54 |
| WLOGP | 1.99 |
| MLOGP | -0.56 |
| Silicos-IT LOGP | 1.54 |
| Consensus LOGP | 1.23 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -3.16 | Solubility(mg/ml) | 2.11E-01 | Solubility(mol/l) | 6.98E-04 | Class | Soluble |
| Ali | |||||||
| LogS | -3.91 | Solubility(mg/ml) | 3.74E-02 | Solubility(mol/l) | 1.24E-04 | Class | Soluble |
| Silicos-IT | |||||||
| LogS | -3.24 | Solubility(mg/ml) | 1.73E-01 | Solubility(mol/l) | 5.73E-04 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | High |
| BBB permeant | No |
| Pgp substrate | No |
| CYP1A2 inhibitor | Yes |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | Yes |
| CYP3A4 inhibitor | Yes |
| Log Kp (skin permeation) (cm/s) | -7.05 |
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 | 3.23 |
Biological Activity
| Biological Activity | JID |
|---|---|
| Antiviral | 19 |
| Antioxidant | 19 |
Reference
| JID | Reference |
|---|---|
| 20 | http://doi.org/10.1111/jfpp.13386 |
| 19 | https://doi.org/10.1007/s10068-017-0237-5 |