Quercetin-3-O-rutinoside
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2,3,4,5,6)-3,4,5-trihydroxy-6-[[(2,3,4,5,6)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CAS Number: 153-18-4
Class: Flavonoid
Mushrooms contain this compound
15 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 9 | เห็ดหูหนู | Jew's ear | Auricularia auricular-judae (Hooker) Underw. | Auriculariaceae |
| 13 | เห็ดหอม | shiitake | Lentinus edodes (Berk.) Sing. | Marasmiaceae |
| 18 | เห็ดโคนปลวกจิก | - | Termitomyces clypeatus Heim. | Lyophyllaceae |
| 20 | เห็ดกระดุม | button mushroom | Agaricus bisporus | Agaricaceae |
| 21 | เห็ดตีนแรด(ตับเต่าขาว) | - | Tricholoma crassum(Berk.)Sacc. | Tricholomataceae |
| 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[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OPhysicochemical Properties
| Formula | C27H30O16 |
| Molecular wieght(g/mol) | 610.52 |
| Num. of Heavy atoms | 43 |
| Num. of Aromatic Heavy atoms | 16 |
| Fraction Csp3 | 0.44 |
| Num. of Rotatable bonds | 6 |
| Num. of H-bond acceptors | 16 |
| Num. of H-bonds donors | 10 |
| Molar Refractivity | 141.38 |
| TPSA (square Angstrom) | 269.43 |
Lipophilicity
| iLOGP | 0.46 |
| XLOGP3 | -0.33 |
| WLOGP | -1.69 |
| MLOGP | -3.89 |
| Silicos-IT LOGP | -2.11 |
| Consensus LOGP | -1.51 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -3.30 | Solubility(mg/ml) | 3.08E-01 | Solubility(mol/l) | 5.05E-04 | Class | Soluble |
| Ali | |||||||
| LogS | -4.87 | Solubility(mg/ml) | 8.30E-03 | Solubility(mol/l) | 1.36E-05 | Class | Moderately soluble |
| Silicos-IT | |||||||
| LogS | -0.29 | Solubility(mg/ml) | 3.15E+02 | Solubility(mol/l) | 5.15E-01 | Class | Soluble |
Pharmacokinetics
| GI absorbtion | Low |
| 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) | -10.26 |
Druglikeness
| Lipinski Num. violations | 3 |
| Ghose Num. violations | 4 |
| Veber Num. violations | 1 |
| Egan Num. violations | 1 |
| Muegge Num. violations | 4 |
| Bioavailability Score | 0.17 |
Medicinal Chemistry
| PAINS Num. of alerts | 1 |
| Brenk Num. of alerts | 1 |
| Leadlikeness Num. of violations | 1 |
| Synthetic Accessibility | 6.52 |
Biological Activity
| Biological Activity | JID |
|---|---|
| Antioxidant | 19 |
Reference
| JID | Reference |
|---|---|
| 20 | http://doi.org/10.1111/jfpp.13386 |
| 19 | https://doi.org/10.1007/s10068-017-0237-5 |