Molecule

nakijiquinone N

AlkaPlorer ID: AK100079

Synonym: '5-epi-Nakijiquinone N'

IUPAC Name: 3-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione

Structure

SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C

InChI: InChI=1S/C26H39NO3/c1-16(2)11-13-27-20-14-21(28)24(30)19(23(20)29)15-26(6)18(4)10-12-25(5)17(3)8-7-9-22(25)26/h8,14,16,18,22,27,30H,7,9-13,15H2,1-6H3/t18-,22+,25-,26+/m0/s1

InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N

Reference

Cytotoxic and Protein Kinase Inhibiting Nakijiquinones and Nakijiquinols from the Sponge <i>Dactylospongia metachromia</i>

LOTUS: LTS0219764

NPASS: NPC34193

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Dactylospongia metachromia	Dactylospongia	Thorectidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 413.6020000000003

TPSA？: 66.4

MolLogP？: 5.658800000000006

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	ALK tyrosine kinase receptor	IC50	970.0	nM	10.1021/np400633m
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 1	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Focal adhesion kinase 1	IC50	3030.0	nM	10.1021/np400633m
Homo sapiens	Hepatocyte growth factor receptor	IC50	40300.0	nM	10.1021/np400633m
Homo sapiens	Insulin-like growth factor I receptor	IC50	1940.0	nM	10.1021/np400633m
Homo sapiens	NUAK family SNF1-like kinase 1	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Protein kinase N1	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase AKT	IC50	73200.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase Aurora-B	IC50	61000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase NEK2	IC50	29900.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase NEK6	IC50	90800.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase PIM1	IC50	62600.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase PLK1	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Tyrosine-protein kinase receptor UFO	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Tyrosine-protein kinase SRC	IC50	2200.0	nM	10.1021/np400633m
Homo sapiens	Vascular endothelial growth factor receptor 2	IC50	2220.0	nM	10.1021/np400633m
Mus musculus	L5178Y	IC50	1300.0	nM	10.1021/np400633m