Molecule

Splenocin I

AlkaPlorer ID: AK027419

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] benzoate

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]1OC(=O)C1=CC=CC=C1

InChI: InChI=1S/C31H30N2O9/c1-18-25(33-28(36)22-14-9-15-24(26(22)35)32-17-34)31(39)41-19(2)27(42-29(37)21-12-7-4-8-13-21)23(30(38)40-18)16-20-10-5-3-6-11-20/h3-15,17-19,23,25,27,35H,16H2,1-2H3,(H,32,34)(H,33,36)/t18-,19+,23-,25+,27+/m1/s1

InChIKey: CDFGTWCLDDDNOL-YMWAZFFASA-N

Reference

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

PubChem CID: 42626144

LOTUS: LTS0091502

SuperNatural Ⅲ: SN0042545-01

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NPAtlas: NPA019525

Source

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

Properties Information

Molecule Weight: 574.5860000000004

TPSA？: 164.31

MolLogP？: 4.244700000000004

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	ADMET	LD50	540.0	nM	10.1021/jm801110j
None	Unchecked	IC50	15.2	nM	10.1021/jm801110j
None	Unchecked	IC50	15.8	nM	10.1021/jm801110j