Molecule

Splenocin J

AlkaPlorer ID: AK027393

Synonym: None

IUPAC Name: N-[(2R,3S,6S,7R,8R)-8-benzyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxybenzamide

Structure

SMILES: C[C@@H]1OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@H](CC2=CC=CC=C2)[C@H]1O

InChI: InChI=1S/C24H26N2O8/c1-13-19(26-22(30)16-9-6-10-18(21(16)29)25-12-27)24(32)34-14(2)20(28)17(23(31)33-13)11-15-7-4-3-5-8-15/h3-10,12-14,17,19-20,28-29H,11H2,1-2H3,(H,25,27)(H,26,30)/t13-,14+,17-,19+,20+/m1/s1

InChIKey: JWALONHVQNKYEL-FQUQYDMUSA-N

Reference

Potent Inhibitors of Pro-Inflammatory Cytokine Production Produced by a Marine-Derived Bacterium

PubChem CID: 42626356

LOTUS: LTS0102231

SuperNatural Ⅲ: SN0176821-01

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NPAtlas: NPA002316

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces sp. CNQ431	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 470.4780000000002

TPSA？: 158.24

MolLogP？: 2.380000000000001

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	ADMET	LD50	6000.0	nM	10.1021/jm801110j
None	Unchecked	IC50	826.3	nM	10.1021/jm801110j
None	Unchecked	IC50	1022.7	nM	10.1021/jm801110j