| IPAD-DB ID | C01329 |
| Name | Tabersonine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 2 4 N 2 O 2 |
| Molecular Weight | 336.4 g/mol |
| IUPAC Name | methyl (1R, 12R, 19S)-12-ethyl-8, 16-diazapentacyclo[10.6.1.01, 9.02, 7.016, 19]nonadeca-2, 4, 6, 9, 13-pentaene-10-carboxylate |
| InChI | InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9, 19, 22H, 3, 10-13H2, 1-2H3/t19-, 20-, 21-/m0/s1 |
| InChIKey | FNGGIPWAZSFKCN-ACRUOGEOSA-N |
| Canonical SMILES | CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC |
| PubChem CID | 20485 |
| DrugBank Accession Number | - |
| CAS Registry Number | 4429-63-4 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 336.43 |
| Hac(Computed by SwissADME) | 25 |
| Volume(Computed by ADMETlab 2.0) | 352.745 |
| Density(Computed by ADMETlab 2.0) | 0.953 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 18 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.125 |
| Stero Centers(Computed by ADMETlab 2.0) | 4 |
| LogS(Computed by ADMETlab 2.0) | -3.489 |
| LogD(Computed by ADMETlab 2.0) | 2.909 |
| logP(Computed by ADMETlab 2.0) | 2.623 |
| TPSA(Computed by SwissADME) | 41.57 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.96 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |