Renieramycin S
AlkaPlorer ID: AK063214
Synonym: None
IUPAC Name: [(1R,2S,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
Structure
SMILES: C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(O)C2=O
InChI: InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,36H,8-9,11H2,1-6H3/b12-7-/t17-,18-,19-,20-,23-/m0/s1
InChIKey: FSDHSSHYVUZGFT-INUIFXHSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 561.5910000000003
TPSA？: 154.31
MolLogP？: 1.56638
Number of H-Donors: 1
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 72.0 | nM | 10.1021/acs.jnatprod.2c00974 |
| Homo sapiens | HCT-116 | IC50 | 15.0 | nM | 10.1016/j.ejmech.2020.113092 |
| Homo sapiens | HCT-116 | IC50 | 15.0 | nM | 10.1021/np030534o |
| Homo sapiens | HCT-116 | IC50 | 160.0 | nM | 10.1021/acs.jnatprod.2c00974 |
| Homo sapiens | QG-56 | IC50 | 26.0 | nM | 10.1016/j.ejmech.2020.113092 |
| Homo sapiens | QG-56 | IC50 | 26.0 | nM | 10.1021/np030534o |