Jasplakinolide Z1
AlkaPlorer ID: AK021665
Synonym: None
IUPAC Name: (3R)-3-[[(2R)-3-(2-bromo-1H-indol-3-yl)-2-[[(2S)-2-[[(E,2S,6R,8S)-8-hydroxy-2,4,6-trimethylnon-4-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Structure
SMILES: C/C(=C\[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(Br)NC2=CC=CC=C12)C(=O)N[C@H](CC(=O)O)C1=CC=C(O)C=C1
InChI: InChI=1S/C36H47BrN4O7/c1-20(15-21(2)17-23(4)42)16-22(3)34(46)38-24(5)36(48)41(6)31(18-28-27-9-7-8-10-29(27)39-33(28)37)35(47)40-30(19-32(44)45)25-11-13-26(43)14-12-25/h7-15,21-24,30-31,39,42-43H,16-19H2,1-6H3,(H,38,46)(H,40,47)(H,44,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChIKey: PPXQSUWEWPAOGM-DHKPLNAMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jaspis splendens | Jaspis | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 727.6970000000001
TPSA？: 172.05999999999997
MolLogP？: 5.221900000000005
Number of H-Donors: 6
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | GI50 | nan | None | 10.1021/np100721g |
| Homo sapiens | DU-145 | GI50 | 18800.0 | nM | 10.1021/np100721g |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np100721g |
| Homo sapiens | HCT-116 | GI50 | 13700.0 | nM | 10.1021/np100721g |
| Homo sapiens | IGROV-1 | GI50 | 1760.0 | nM | 10.1021/np100721g |
| Homo sapiens | KB | IC50 | nan | None | 10.1021/np200714m |
| Homo sapiens | KB | Inhibition | 30.0 | % | 10.1021/np200714m |
| Homo sapiens | KB | Inhibition | nan | % | 10.1021/np200714m |
| Homo sapiens | LOX IMVI | GI50 | 280.0 | nM | 10.1021/np100721g |
| Homo sapiens | MDA-MB-231 | GI50 | 2500.0 | nM | 10.1021/np100721g |
| Homo sapiens | NCI-H522 | GI50 | 120.0 | nM | 10.1021/np100721g |
| Homo sapiens | Tubulin alpha | Activity | nan | None | 10.1021/acs.jnatprod.5b00987 |
| Homo sapiens | U-251 | GI50 | 600.0 | nM | 10.1021/np100721g |
| None | ADMET | Activity | nan | None | 10.1021/acs.jnatprod.5b00987 |
| None | Unchecked | Activity | nan | None | 10.1021/acs.jnatprod.5b00987 |