105917-28-0
AlkaPlorer ID: AK015357
Synonym: '', '15-Methoxylatrunculin B'
IUPAC Name: (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-methoxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
Structure
SMILES: CO[C@]1([C@@H]2CSC(O)=N2)C[C@H]2C[C@@H](CC[C@H](C)/C=C\CC/C(C)=C\C(=O)O2)O1
InChI: InChI=1S/C21H31NO5S/c1-14-6-4-5-7-15(2)10-19(23)26-17-11-16(9-8-14)27-21(12-17,25-3)18-13-28-20(24)22-18/h4,6,10,14,16-18H,5,7-9,11-13H2,1-3H3,(H,22,24)/b6-4-,15-10-/t14-,16-,17-,18+,21-/m1/s1
InChIKey: QFJACOUEVLILBV-TVVJMEDVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Negombata magnifica | Negombata | Latrunculiidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Cacospongia mycofijiensis | Cacospongia | Thorectidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 409.5480000000002
TPSA？: 77.35000000000001
MolLogP？: 4.161900000000004
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus flavus | Aspergillus flavus | Activity | nan | None | 10.1016/j.bmc.2009.09.012 |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1016/j.bmc.2009.09.012 |
| Candida albicans | Candida albicans | MIC | 2500.0 | nM | 10.1021/np050372r |
| Homo sapiens | HCT-116 | IC50 | 49000.0 | nM | 10.1021/jm8008585 |
| Homo sapiens | MCF7 | IC50 | 51760683.2 | nM | 10.1016/j.ejmech.2010.05.012 |
| Homo sapiens | MDA-MB-435 | IC50 | 29700.0 | nM | 10.1021/jm8008585 |
| Homo sapiens | MDA-MB-435 | Ratio IC50 | 0.6 | None | 10.1021/jm8008585 |
| Rattus norvegicus | A10 | Activity | nan | None | 10.1021/jm8008585 |
| Rattus norvegicus | A10 | Activity | nan | None | 10.1021/np0340753 |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | Activity | nan | None | 10.1016/j.bmc.2009.09.012 |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | MIC | 2500.0 | nM | 10.1021/np050372r |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np050372r |
| None | Unchecked | Activity | nan | None | 10.1021/np050372r |