Emarginatine G
AlkaPlorer ID: AK003534
Synonym: None
IUPAC Name: [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
Structure
SMILES: C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@H]2[C@@]([C@]34[C@@]1([C@@H]([C@@H]([C@H]([C@H]3OC(=O)C)[C@@](O4)(COC(=O)C5=C([C@@H]([C@@H](C(=O)O2)C)C)N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)(C)O)OC(=O)C6=CN(C(=O)C=C6)C
InChI: InChI=1S/C46H54N2O19/c1-12-21(2)39(54)66-38-34(64-41(56)28-15-16-30(53)48(11)18-28)36-44(10,58)46-35(62-26(7)51)31(33(61-25(6)50)37(63-27(8)52)45(38,46)20-59-24(5)49)43(9,67-46)19-60-42(57)29-14-13-17-47-32(29)22(3)23(4)40(55)65-36/h12-18,22-23,31,33-38,58H,19-20H2,1-11H3/b21-12+/t22-,23+,31-,33-,34+,35-,36+,37-,38+,43+,44-,45-,46+/m1/s1
InChIKey: BSTPMHQBNWSFPG-DLRUMVOGSA-N
Reference
PubChem CID: 44575689
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gymnosporia emarginata | Gymnosporia | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 938.9330000000002
TPSA？: 274.7499999999999
MolLogP？: 1.9724000000000037
Number of H-Donors: 1
Number of H-Acceptors: 21
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |
| Homo sapiens | HCT-8 | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |
| Homo sapiens | KB | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |
| Homo sapiens | RPMI-7951 | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |
| Homo sapiens | TE-671 | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |
| Mus musculus | P388 | ED50 | 10.0 | ug ml-1 | 10.1021/np50104a011 |