Molecule

Aspernigrin A

AlkaPlorer ID: AK011812

Synonym: 1,4-Dihydro-4-oxo-6-(phenylmethyl)-3-pyridinecarboxamide, 2-Benzyl-5-carbamoyl-4(1H)-pyridinone

IUPAC Name: 6-benzyl-4-oxo-1H-pyridine-3-carboxamide

SMILES: N=C(O)C1=CNC(CC2=CC=CC=C2)=CC1=O

InChI: InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16)

InChIKey: RUUZDCZRFRLJFC-UHFFFAOYSA-N

PubChem CID: 11736320

CAS: 773855-60-0

LOTUS: LTS0256390

NPASS: NPC275410

COCONUT: CNP0184305

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NPAtlas: NPA008745

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Pestalotiopsis	Sporocadaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus awamori	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Aspergillus niger	Aspergillus	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Cladosporium herbarum	Cladosporium	Cladosporiaceae	Cladosporiales	Dothideomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 228.251

TPSA？: 76.94

MolLogP？: 1.84907

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	83200.0	nM	10.1016/j.bmcl.2015.12.005
None	ADMET	CC50	582600.0	nM	10.1016/j.bmcl.2015.12.005
None	Unchecked	Ratio CC50/IC50	7.0	None	10.1016/j.bmcl.2015.12.005