L-156,602
AlkaPlorer ID: AK011258
Synonym: None
IUPAC Name: (2S)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6,20-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-6-methyl-5-[(2S)-2-methylbutyl]oxan-2-yl]propanamide
Structure
SMILES: CC[C@H](C)C[C@H]1CC[C@](O)([C@](C)(O)C(=O)N[C@@H]2C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](C)C(=O)NCC(=O)N3NCCC[C@H]3C(=O)N(O)[C@H](C)C(=O)O[C@H]2C(C)C)O[C@@H]1C
InChI: InChI=1S/C38H64N8O13/c1-9-21(4)18-25-14-15-38(55,59-24(25)7)37(8,54)36(53)42-29-30(20(2)3)58-35(52)23(6)46(57)32(49)26-12-10-16-40-43(26)28(47)19-39-31(48)22(5)45(56)33(50)27-13-11-17-41-44(27)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t21-,22-,23+,24+,25+,26-,27+,29-,30-,37+,38+/m0/s1
InChIKey: ZJZOPNINWIGNQW-SYYWPETLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 840.973
TPSA？: 279.95000000000005
MolLogP？: -0.936499999999992
Number of H-Donors: 8
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | C5a anaphylatoxin chemotactic receptor | Activity | 1.8 | ug ml-1 | 10.1016/S0960-894X(00)80613-7 |
| Homo sapiens | C5a anaphylatoxin chemotactic receptor | IC50 | 1.7 | ug.mL-1 | 10.1016/S0960-894X(00)80613-7 |
| Homo sapiens | C5a anaphylatoxin chemotactic receptor | IC50 | 5.0 | ug.mL-1 | 10.1016/S0960-894X(00)80613-7 |
| Homo sapiens | C5a anaphylatoxin chemotactic receptor | MPO release | 0.27 | ug ml-1 | 10.1016/S0960-894X(00)80613-7 |
| Homo sapiens | Homo sapiens | EC50 | 0.28 | ug.mL-1 | 10.1016/S0960-894X(00)80613-7 |
| Homo sapiens | Huh-7 | CC50 | 465.0 | nM | 10.1073/pnas.0802982105 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 438.0 | nM | 10.1073/pnas.0802982105 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 567.0 | nM | 10.1073/pnas.0802982105 |
| None | Unchecked | IFI | 34.35 | % | 10.1073/pnas.0802982105 |