| IPAD-DB ID | C00909 |
| Name | Gossypin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 2 0 O 1 3 |
| Molecular Weight | 480.4g/mol |
| IUPAC Name | 2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxy-8-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| InChI | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4, 11, 13, 15, 17, 21-27, 29-31H, 5H2/t11-, 13-, 15+, 17-, 21+/m1/s1 |
| InChIKey | SJRXVLUZMMDCNG-KKPQBLLMSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| PubChem CID | 5281621 |
| DrugBank Accession Number | - |
| CAS Registry Number | 652-78-8 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-42 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 480.38 |
| Hac(Computed by SwissADME) | 34 |
| Volume(Computed by ADMETlab 2.0) | 430.728 |
| Density(Computed by ADMETlab 2.0) | 1.115 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 13 |
| 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) | -3.908 |
| LogD(Computed by ADMETlab 2.0) | 0.147 |
| logP(Computed by ADMETlab 2.0) | -0.83 |
| TPSA(Computed by SwissADME) | 230.74 Ų |
| Hbond Acceptor(Computed by SwissADME) | 13 |
| Hbond Donor(Computed by SwissADME) | 9 |
| 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) | -9.22 cm/s |
| Lipinski(Computed by SwissADME) | No, 2 violations: NorO>10, NHorOH>5 |
| Ghose(Computed by SwissADME) | No, 2 violations: MW>480, WLOGP<-0.4 |
| Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
| Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
| Muegge(Computed by SwissADME) | No, 3 violations: TPSA>150, H-acc>10, H-don>5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |