Molecule

5-epi-nakijinol C

AlkaPlorer ID: AK086044

Synonym: None

IUPAC Name: 7-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-2-methyl-1,3-benzoxazol-6-ol

Structure

SMILES: COC1=CC2=C(OC(C)=N2)C(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)=C1O

InChI: InChI=1S/C24H33NO3/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(26)19(27-6)12-18-22(17)28-16(3)25-18/h8,12,15,20,26H,7,9-11,13H2,1-6H3/t15-,20+,23-,24+/m0/s1

InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N

Reference

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

PubChem CID: 76335685

LOTUS: LTS0230079

Source

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

Properties Information

Molecule Weight: 383.53200000000015

TPSA？: 55.49000000000001

MolLogP？: 6.191720000000006

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	ALK tyrosine kinase receptor	IC50	3380.0	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	7780.0	nM	10.1021/np400633m
Homo sapiens	Hepatocyte growth factor receptor	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Insulin-like growth factor I receptor	IC50	3310.0	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	100000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase Aurora-B	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase NEK2	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase NEK6	IC50	100000.0	nM	10.1021/np400633m
Homo sapiens	Serine/threonine-protein kinase PIM1	IC50	100000.0	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	14700.0	nM	10.1021/np400633m
Homo sapiens	Tyrosine-protein kinase SRC	IC50	19700.0	nM	10.1021/np400633m
Homo sapiens	Vascular endothelial growth factor receptor 2	IC50	3660.0	nM	10.1021/np400633m
Mus musculus	L5178Y	IC50	10000.0	nM	10.1021/np400633m