| IPAD-DB ID | C00636 |
| Name | Sinomenine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 9 H 2 3 N O 4 |
| Molecular Weight | 329.4g/mol |
| IUPAC Name | (1R, 9S, 10S)-3-hydroxy-4, 12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01, 10.02, 7]heptadeca-2(7), 3, 5, 11-tetraen-13-one |
| InChI | InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5, 9, 12-13, 22H, 6-8, 10H2, 1-3H3/t12-, 13+, 19-/m1/s1 |
| InChIKey | INYYVPJSBIVGPH-QHRIQVFBSA-N |
| Canonical SMILES | CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC |
| PubChem CID | 5459308 |
| DrugBank Accession Number | - |
| CAS Registry Number | 115-53-7 |
| 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) | 329.39 |
| Hac(Computed by SwissADME) | 24 |
| Volume(Computed by ADMETlab 2.0) | 335.93 |
| Density(Computed by ADMETlab 2.0) | 0.98 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 12 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 21 |
| Flexibility(Computed by ADMETlab 2.0) | 0.095 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -1.893 |
| LogD(Computed by ADMETlab 2.0) | 1.363 |
| logP(Computed by ADMETlab 2.0) | 2.02 |
| TPSA(Computed by SwissADME) | 59.00 Ų |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.78 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | Yes |
| Bioavailability Score(Computed by SwissADME) | 0.55 |