Molecule

Deoxynupharidine

AlkaPlorer ID: AK018741

Synonym: '', 'Deoxynupharidine'

IUPAC Name: (1R,4S,7R,9aS)-4-(furan-3-yl)-1,7-dimethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

SMILES: C[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](C3=COC=C3)N2C1

InChI: InChI=1S/C15H23NO/c1-11-3-5-14-12(2)4-6-15(16(14)9-11)13-7-8-17-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12-,14+,15+/m1/s1

InChIKey: VACYOTYBTLYIEB-UXOAXIEHSA-N

PubChem CID: 10537609

LOTUS: LTS0055445

SuperNatural Ⅲ: SN0384815-04

NPASS: NPC216149

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Nuphar	Nymphaeaceae	Nymphaeales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 233.355

TPSA？: 16.380000000000003

MolLogP？: 3.8511000000000033

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Drosophila melanogaster	Drosophila melanogaster	LD50	0.9	ug	10.1021/jf201401j
Homo sapiens	HT-1080	Inhibition	-10.1	%	10.1016/j.bmcl.2005.12.032
Homo sapiens	HT-1080	Inhibition	-6.6	%	10.1016/j.bmcl.2005.12.032
Homo sapiens	U-937	Inhibition	6.4	%	10.1016/j.bmcl.2005.12.032
Homo sapiens	U-937	Inhibition	8.0	%	10.1016/j.bmcl.2005.12.032
Mus musculus	B16	Inhibition	5.1	%	10.1016/j.bmcl.2003.09.019
Mus musculus	B16	Inhibition	20.9	%	10.1016/j.bmcl.2003.09.019
Mus musculus	B16	Inhibition	23.0	%	10.1016/j.bmcl.2003.09.019
Mus musculus	B16	Inhibition	25.3	%	10.1016/j.bmcl.2003.09.019
Mus musculus	B16	Inhibition	nan	%	10.1016/j.bmcl.2003.09.019
Mus musculus	B16-F10	Inhibition	-9.8	%	10.1016/j.bmcl.2005.12.032
Mus musculus	B16-F10	Inhibition	-7.9	%	10.1016/j.bmcl.2005.12.032
Mus musculus	B16-F10	Inhibition	-1.5	%	10.1016/j.bmcl.2005.12.032