| IPAD-DB ID | S00111 |
| Name | 3, 3', 4', 5, 5'-pentahydroxyflavone |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 7 H 3 0 O 1 7 |
| Molecular Weight | 626.5 g/mol |
| IUPAC Name | 3, 5-dihydroxy-2-(3, 4, 5-trihydroxyphenyl)-7-[(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/C27H30O17/c1-7-16(31)20(35)23(38)26(41-7)40-6-14-18(33)21(36)24(39)27(44-14)42-9-4-10(28)15-13(5-9)43-25(22(37)19(15)34)8-2-11(29)17(32)12(30)3-8/h2-5, 7, 14, 16, 18, 20-21, 23-24, 26-33, 35-39H, 6H2, 1H3/t7-, 14+, 16-, 18+, 20+, 21-, 23+, 24+, 26+, 27+/m0/s1 |
| InChIKey | MASOGOGVWNFCIB-YCAHXHNPSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O)O |
| PubChem CID | 10031889 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | Aβ |
| Effects | Inhibit Aβ fibril formation |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 626.52 |
| Hac(Computed by SwissADME) | 44 |
| Volume(Computed by ADMETlab 2.0) | 561.108 |
| Density(Computed by ADMETlab 2.0) | 1.116 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 17 |
| 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) | -3.356 |
| LogD(Computed by ADMETlab 2.0) | 0.334 |
| logP(Computed by ADMETlab 2.0) | -0.898 |
| TPSA(Computed by SwissADME) | 289.66 |
| Hbond Acceptor(Computed by SwissADME) | 17 |
| Hbond Donor(Computed by SwissADME) | 11 |
| 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) | -10.61 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |