| IPAD-DB ID | C00572 |
| Name | Rutin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 7 H 3 0 O 1 6 |
| Molecular Weight | 610.5 g/mol |
| IUPAC Name | 2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2R, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6, 8, 15, 17-18, 20-23, 26-33, 35-38H, 7H2, 1H3/t8-, 15+, 17-, 18+, 20+, 21-, 22+, 23+, 26+, 27-/m0/s1 |
| InChIKey | IKGXIBQEEMLURG-NVPNHPEKSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| PubChem CID | 5280805 |
| DrugBank Accession Number | DB01698 |
| CAS Registry Number | 153-18-4, 250249-75-3, 207671-50-9, 1340-08-5 |
| 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) | 610.52 |
| Hac(Computed by SwissADME) | 43 |
| Volume(Computed by ADMETlab 2.0) | 552.318 |
| Density(Computed by ADMETlab 2.0) | 1.105 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 16 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 30 |
| Flexibility(Computed by ADMETlab 2.0) | 0.2 |
| Stero Centers(Computed by ADMETlab 2.0) | 10 |
| LogS(Computed by ADMETlab 2.0) | -3.928 |
| LogD(Computed by ADMETlab 2.0) | 0.695 |
| logP(Computed by ADMETlab 2.0) | -1.69 |
| TPSA(Computed by SwissADME) | 269.43 Ų |
| Hbond Acceptor(Computed by SwissADME) | 16 |
| Hbond Donor(Computed by SwissADME) | 10 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -10.26 cm/s |
| Lipinski(Computed by SwissADME) | No, 3 violations: MW>500, NorO>10, NHorOH>5 |
| Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP<-0.4, MR>130, #atoms>70 |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |