(+)-jasplakinolide Z3
AlkaPlorer ID: AK003002
Synonym: '(+)-jasplakinolide Z3'
IUPAC Name: ethyl (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)propanoate
Structure
SMILES: CCOC(=O)C[C@@H](N=C(O)[C@@H](CC1=C(Br)NC2=CC=CC=C12)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C/C(C)=C/[C@H](C)C[C@H](C)O)C1=CC=C(O)C=C1
InChI: InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)/b22-17+/t23-,24-,25-,26-,32+,33+/m0/s1
InChIKey: MQSADLRWWNQXKN-OUEARBRESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jaspis splendens | Jaspis | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 755.751
TPSA？: 168.04
MolLogP？: 7.38100000000001
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | GI50 | 440.0 | nM | 10.1021/np100721g |
| Homo sapiens | DU-145 | GI50 | 3720.0 | nM | 10.1021/np100721g |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np100721g |
| Homo sapiens | HCT-116 | GI50 | 280.0 | nM | 10.1021/np100721g |
| Homo sapiens | IGROV-1 | GI50 | 170.0 | nM | 10.1021/np100721g |
| Homo sapiens | LOX IMVI | GI50 | 160.0 | nM | 10.1021/np100721g |
| Homo sapiens | MDA-MB-231 | GI50 | 740.0 | nM | 10.1021/np100721g |
| Homo sapiens | NCI-H522 | GI50 | 40.0 | nM | 10.1021/np100721g |
| Homo sapiens | U-251 | GI50 | 50.0 | nM | 10.1021/np100721g |