M-4209
AlkaPlorer ID: AK009349
Synonym: 'NSC 55924', 'Carbomycin acetate', 'Carbomycin', 'NSC 51001', '9-Deoxy-12,13-epoxy-9-oxoleucomycin V 3-acetate 4(sup b)-(3-methylbutanoate)', 'CARBOMYCIN', 'Magnamycin A', 'Leucomycin V, 9-deoxy-12,13-epoxy-9-oxo-, 3-acetate 4(sup b)-(3-methylbutanoate', 'GS MAI 5201 52 3', 'GS-MAI 5201-52-3', 'M 4209', 'Magnamycin', 'Deltamycin A4'
IUPAC Name: [6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
Structure
SMILES: CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C2O[C@H]2C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChI: InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24?,25?,27+,29?,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1
InChIKey: FQVHOULQCKDUCY-LMCPXSJKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces halstedii | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 841.9890000000001
TPSA？: 215.42
MolLogP？: 2.4328000000000074
Number of H-Donors: 2
Number of H-Acceptors: 17
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 19952.62 | nM | None |
| Homo sapiens | A498 | GI50 | 22961.49 | nM | None |
| Homo sapiens | A549 | GI50 | 31988.95 | nM | None |
| Homo sapiens | ACHN | GI50 | 18749.95 | nM | None |
| Homo sapiens | BT-549 | GI50 | 17579.24 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 9772.37 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 12912.19 | nM | None |
| Homo sapiens | DU-145 | GI50 | 14554.59 | nM | None |
| Homo sapiens | EKVX | GI50 | 22438.82 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 17701.09 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 14927.94 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 18620.87 | nM | None |
| Homo sapiens | HL-60 | GI50 | 6471.43 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 18967.06 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 4456.56 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 37411.06 | nM | None |
| Homo sapiens | HT-29 | GI50 | 12274.39 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 10764.65 | nM | None |
| Homo sapiens | K562 | GI50 | 12105.98 | nM | None |
| Homo sapiens | KM12 | GI50 | 17298.16 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 15812.48 | nM | None |
| Homo sapiens | M14 | GI50 | 16143.59 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 14028.14 | nM | None |
| Homo sapiens | MCF7 | GI50 | 16330.52 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 24831.33 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 17660.38 | nM | None |
| Homo sapiens | MDA-N | GI50 | 15205.48 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 9571.94 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 31045.6 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 12971.79 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 18879.91 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 24831.33 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 16826.74 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 16557.7 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 14256.08 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 15240.53 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 17100.15 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 22594.36 | nM | None |
| Homo sapiens | PC-3 | GI50 | 15523.87 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 17741.89 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 20701.41 | nM | None |
| Homo sapiens | SF-268 | GI50 | 79067.86 | nM | None |
| Homo sapiens | SF-295 | GI50 | 24660.39 | nM | None |
| Homo sapiens | SF-539 | GI50 | 19588.45 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 18793.17 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 18450.15 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 15275.66 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 39174.19 | nM | None |
| Homo sapiens | SN12C | GI50 | 15381.55 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 21978.6 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 31622.78 | nM | None |
| Homo sapiens | SR | GI50 | 11297.96 | nM | None |
| Homo sapiens | SW-620 | GI50 | 17498.47 | nM | None |
| Homo sapiens | T47D | GI50 | 18663.8 | nM | None |
| Homo sapiens | TK-10 | GI50 | 24945.95 | nM | None |
| Homo sapiens | U-251 | GI50 | 16405.9 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 17179.08 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 21379.62 | nM | None |
| Homo sapiens | UO-31 | GI50 | 20653.8 | nM | None |