Molecule

Splenocin F

AlkaPlorer ID: AK026894

Synonym: None

IUPAC Name: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] benzoate

Structure

SMILES: CCCCC[C@H]1C(=O)O[C@H](C)[C@H](N=C(O)C2=CC=CC(N=CO)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C1=CC=CC=C1

InChI: InChI=1S/C29H34N2O9/c1-4-5-7-13-21-25(40-27(35)19-11-8-6-9-12-19)18(3)39-29(37)23(17(2)38-28(21)36)31-26(34)20-14-10-15-22(24(20)33)30-16-32/h6,8-12,14-18,21,23,25,33H,4-5,7,13H2,1-3H3,(H,30,32)(H,31,34)/t17-,18+,21-,23+,25+/m1/s1

InChIKey: FTJJUOYUUFABMY-WCWKAPRESA-N

Reference

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

PubChem CID: 42626142

LOTUS: LTS0171265

SuperNatural Ⅲ: SN0095066-01

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NPAtlas: NPA001068

Source

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

Properties Information

Molecule Weight: 554.5960000000003

TPSA？: 164.30999999999997

MolLogP？: 4.582300000000004

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	ADMET	LD50	560.0	nM	10.1021/jm801110j
None	Unchecked	IC50	6.8	nM	10.1021/jm801110j
None	Unchecked	IC50	9.4	nM	10.1021/jm801110j