Molecule

1-[(8E)-9-(3,4-Methylenedioxyphenyl)-8-Nonenoyl]Pyrrolidine

AlkaPlorer ID: AK319691

Synonym: None

IUPAC Name: (E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnon-8-en-1-one

SMILES: O=C(CCCCCC/C=C/C1=CC=C2OCOC2=C1)N1CCCC1

InChI: InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

InChIKey: VBHDFZGBKBFFDM-WEVVVXLNSA-N

PubChem CID: 21580214

LOTUS: LTS0231835

NPASS: NPC28641

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces coelicoflavus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Euphorbia serrata	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Artemisia arborescens	Artemisia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vitis coignetiae	Vitis	Vitaceae	Vitales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Piper trichostachyon	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Piper nigrum	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solandra guttata	Solandra	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tabernaemontana rupicola	Tabernaemontana	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Caragana pygmaea	Caragana	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 329.44000000000017

TPSA？: 38.77

MolLogP？: 4.391500000000003

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	19570.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	DU-145	IC50	24900.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	HeLa	IC50	17.95	ug.mL-1	10.1021/np100606u
Homo sapiens	KB	IC50	25570.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	MCF7	IC50	30170.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	MDA-MB-231	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	SK-BR-3	IC50	40000.0	nM	10.1016/j.bmcl.2014.08.063
Homo sapiens	ZR-75-1	IC50	40990.0	nM	10.1016/j.bmcl.2014.08.063
None	NON-PROTEIN TARGET	IC50	21950.0	nM	10.1016/j.bmcl.2014.08.063
None	Unchecked	Ratio IC50	1.2	None	10.1016/j.bmcl.2014.08.063