| IPAD-DB ID | D01375 |
| Name | Natamycin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 3 H 4 7 N O 1 3 |
| Molecular Weight | 665.7 g/mol |
| IUPAC Name | (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid |
| InChI | InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 |
| InChIKey | NCXMLFZGDNKEPB-FFPOYIOWSA-N |
| Canonical SMILES | CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O |
| PubChem CID | 5284447 |
| DrugBank Accession Number | - |
| CAS Registry Number | 7681-93-8 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ42 |
| Effects | |
| Research Models | Molecular docking |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 665.73 |
| Hac(Computed by SwissADME) | 47 |
| Volume(Computed by ADMETlab 2.0) | 651.913 |
| Density(Computed by ADMETlab 2.0) | 1.021 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 4 |
| nHet(Computed by ADMETlab 2.0) | 14 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 38 |
| Flexibility(Computed by ADMETlab 2.0) | 0.079 |
| Stero Centers(Computed by ADMETlab 2.0) | 13 |
| LogS(Computed by ADMETlab 2.0) | -1.533 |
| LogD(Computed by ADMETlab 2.0) | -0.202 |
| logP(Computed by ADMETlab 2.0) | -0.389 |
| TPSA(Computed by SwissADME) | 230.99 |
| Hbond Acceptor(Computed by SwissADME) | 14 |
| Hbond Donor(Computed by SwissADME) | 7 |
| Rotatable Bonds(Computed by SwissADME) | 3 |
| 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) | -11.32 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |