Splenocin B
AlkaPlorer ID: AK027405
Synonym: None
IUPAC Name: [(2R,3S,6S,7R,8R)-8-benzyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
Structure
SMILES: CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@@H]1CC1=CC=CC=C1
InChI: InChI=1S/C28H32N2O9/c1-15(2)26(34)39-24-17(4)38-28(36)22(30-25(33)19-11-8-12-21(23(19)32)29-14-31)16(3)37-27(35)20(24)13-18-9-6-5-7-10-18/h5-12,14-17,20,22,24,32H,13H2,1-4H3,(H,29,31)(H,30,33)/t16-,17+,20-,22+,24+/m1/s1
InChIKey: POEKVQXERPXKAO-NIBHENIISA-N
Reference
Potent Inhibitors of Pro-Inflammatory Cytokine Production Produced by a Marine-Derived Bacterium
PubChem CID: 42626067
LOTUS: LTS0167603
SuperNatural Ⅲ: SN0290740-01
{NPAtlas: NPA018584
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. CNQ431 | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 540.5690000000003
TPSA？: 164.31
MolLogP？: 3.586900000000002
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Rattus norvegicus | RBL-2H3 | Activity | nan | None | 10.1021/acs.jnatprod.8b00559 |
| None | ADMET | LD50 | 1700.0 | nM | 10.1021/jm801110j |
| None | ADMET | TI | 500.0 | None | 10.1021/jm801110j |
| None | Unchecked | Activity | 75.0 | % | 10.1021/jm801110j |
| None | Unchecked | Activity | 80.0 | % | 10.1021/jm801110j |
| None | Unchecked | Activity | 85.0 | % | 10.1021/jm801110j |
| None | Unchecked | IC50 | 1.6 | nM | 10.1021/jm801110j |
| None | Unchecked | IC50 | 1.8 | nM | 10.1021/jm801110j |