| IPAD-DB ID | D01370 |
| Name | Amphotericin B |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 7 H 7 3 N O 1 7 |
| Molecular Weight | 924.1 g/mol |
| IUPAC Name | (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| InChI | InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 |
| InChIKey | APKFDSVGJQXUKY-INPOYWNPSA-N |
| Canonical SMILES | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O |
| PubChem CID | 5280965 |
| DrugBank Accession Number | DB00681 |
| CAS Registry Number | 1397-89-3 |
| 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) | 924.08 |
| Hac(Computed by SwissADME) | 65 |
| Volume(Computed by ADMETlab 2.0) | 932.501 |
| Density(Computed by ADMETlab 2.0) | 0.99 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 3 |
| nHet(Computed by ADMETlab 2.0) | 18 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 48 |
| Flexibility(Computed by ADMETlab 2.0) | 0.062 |
| Stero Centers(Computed by ADMETlab 2.0) | 19 |
| LogS(Computed by ADMETlab 2.0) | -2.269 |
| LogD(Computed by ADMETlab 2.0) | -0.918 |
| logP(Computed by ADMETlab 2.0) | -0.248 |
| TPSA(Computed by SwissADME) | 319.61 |
| Hbond Acceptor(Computed by SwissADME) | 18 |
| Hbond Donor(Computed by SwissADME) | 12 |
| 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) | 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) | -11.94 |
| 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 |