Pateamine A
AlkaPlorer ID: AK000817
Synonym: None
IUPAC Name: (3S,6Z,8E,11S,15R,17S)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trienyl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
Structure
SMILES: CC(/C=C/C(C)=C/[C@@H]1CC2=NC(=CS2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
InChI: InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1
InChIKey: DSPNTLCJTJBXTD-IRNRRZNASA-N
Reference
PubChem CID: 10053416
CAS: 139220-18-1
LOTUS: LTS0016062
SuperNatural Ⅲ: SN0074358-04
{NPAtlas: NPA028636
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Mycale | Mycalidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 555.7850000000003
TPSA？: 94.75
MolLogP？: 5.656700000000005
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HaCaT | IC50 | 0.42 | nM | 10.1016/j.bmc.2013.11.046 |
| Homo sapiens | HeLa | IC50 | 0.72 | nM | 10.1016/j.bmc.2013.11.046 |
| Homo sapiens | Jurkat | IC50 | 4.0 | nM | 10.1016/j.bmc.2013.11.046 |
| Homo sapiens | RKO | IC50 | 0.38 | nM | 10.1016/j.bmc.2013.11.046 |
| None | ADMET | IC50 | 0.5 | nM | 10.1016/j.bmc.2013.11.046 |
| None | NON-PROTEIN TARGET | IC50 | 0.6 | nM | 10.1016/j.bmc.2013.11.046 |
| None | Unchecked | Inhibition | nan | % | 10.1038/nchembio.304 |