(+)-jasplakinolide V
AlkaPlorer ID: AK021686
Synonym: '(+)-jasplakinolide V'
IUPAC Name: (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Structure
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](C2=CC=C(O)C(O)=C2)N=C(O)[C@@H](CC2=C(Br)NC3=CC=CC=C23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1
InChI: InChI=1S/C36H45BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,20-23,28-29,39,42-43H,14-15,17-18H2,1-6H3,(H,38,45)(H,40,46)/b19-13+/t20-,21-,22-,23-,28+,29+/m0/s1
InChIKey: JQNJHYUNCXNUET-PTLFGHRPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Jaspis splendens | Jaspis | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 725.6809999999999
TPSA？: 168.04
MolLogP？: 7.088000000000009
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | GI50 | 10.0 | nM | 10.1021/np100721g |
| Homo sapiens | DU-145 | GI50 | 80.0 | nM | 10.1021/np100721g |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np100721g |
| Homo sapiens | HCT-116 | GI50 | 70.0 | nM | 10.1021/np100721g |
| Homo sapiens | IGROV-1 | GI50 | 30.0 | nM | 10.1021/np100721g |
| Homo sapiens | LOX IMVI | GI50 | 7.0 | nM | 10.1021/np100721g |
| Homo sapiens | MDA-MB-231 | GI50 | 90.0 | nM | 10.1021/np100721g |
| Homo sapiens | NCI-H522 | GI50 | 60.0 | nM | 10.1021/np100721g |
| Homo sapiens | U-251 | GI50 | 40.0 | nM | 10.1021/np100721g |