| IPAD-DB ID | C00524 |
| Name | Isoquercitrin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 2 0 O 1 2 |
| Molecular Weight | 464.4g/mol |
| IUPAC Name | 2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5, 13, 15, 17-18, 21-27, 29-30H, 6H2/t13-, 15-, 17+, 18-, 21+/m1/s1 |
| InChIKey | OVSQVDMCBVZWGM-QSOFNFLRSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O |
| PubChem CID | 5280804 |
| DrugBank Accession Number | - |
| CAS Registry Number | 482-35-9, 9000-01-5 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 464.38 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 421.937 |
| Density(Computed by ADMETlab 2.0) | 1.1 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 12 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.167 |
| Stero Centers(Computed by ADMETlab 2.0) | 5 |
| LogS(Computed by ADMETlab 2.0) | -3.871 |
| LogD(Computed by ADMETlab 2.0) | 0.544 |
| logP(Computed by ADMETlab 2.0) | -0.17 |
| TPSA(Computed by SwissADME) | 210.51 |
| Hbond Acceptor(Computed by SwissADME) | 12 |
| Hbond Donor(Computed by SwissADME) | 8 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.88 |
| Lipinski(Computed by SwissADME) | 2 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |