Molecule

3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

AlkaPlorer ID: AK057763

Synonym: None

IUPAC Name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

Structure

SMILES: CCCCCC(=O)CC(O)=N[C@H]1CCOC1=O

InChI: InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

InChIKey: FXCMGCFNLNFLSH-JTQLQIEISA-N

Reference

N-acyl-homoserine lactone-mediated quorum-sensing in Azospirillum: an exception rather than a rule

PubChem CID: 127293

CAS: 147795-39-9

LOTUS: LTS0177176

SuperNatural Ⅲ: SN0097876-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Azospirillum lipoferum	Azospirillum	Azospirillaceae	Rhodospirillales	Alphaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 241.287

TPSA？: 75.96000000000001

MolLogP？: 1.7979

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Agrobacterium tumefaciens	Transcriptional activator protein traR	EC50	nan	None	10.1016/j.bmcl.2008.07.089
Agrobacterium tumefaciens	Transcriptional activator protein traR	IC50	nan	None	10.1021/jm901742e
Aliivibrio fischeri	Transcriptional activator protein luxR	IC50	nan	None	10.1021/jm901742e
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	230000.0	nM	10.1021/jm020909n
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	250000.0	nM	10.1021/jm020909n
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	nan	None	10.1021/jm020909n
Mus musculus	Mus musculus	IC50	400000.0	nM	10.1021/jm020909n
Pseudomonas aeruginosa	PhzR	Activity	74.0	%	10.1016/j.bmcl.2007.11.095
Pseudomonas aeruginosa	PhzR	EC50	11.0	nM	10.1016/j.bmcl.2007.11.095
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	EC50	150.0	nM	10.1021/jm901742e
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	EC50	200000.0	nM	10.1016/j.bmc.2019.115282
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	IC50	110.0	nM	10.1021/jm901742e
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	IC50	5500.0	nM	10.1016/j.bmc.2019.115282
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	Inhibition	50.0	%	10.1016/j.bmcl.2007.11.095
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	3.78	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.11	%	10.6019/CHEMBL4495565
Vibrio fischeri (strain ATCC 700601 / ES114)	Transcriptional activator protein luxR	EC50	nan	None	10.1016/j.bmcl.2008.07.089
None	Unchecked	Activity	50.0	%	10.1021/jm901742e
None	Unchecked	EC50	4500.0	nM	10.1016/j.bmc.2019.115282
None	Unchecked	EC50	10000.0	nM	10.1016/j.bmcl.2008.07.089
None	Unchecked	IC50	78.0	nM	10.1016/j.bmc.2019.115282

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000062	*C(=O)CC(=O)CCCCC.C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	RXN-10020
AKRT007876	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O.CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O>>C[S@@+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	RXN-10020
AKRT007877	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O>>*C(=O)CC(=O)CCCCC	RXN-10020
AKRT007878	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCCCC(=O)CC(=O)N[C@@H](CCO)C(=O)O	RXN-10047
AKRT007879	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCCCC(=O)CC(=O)O	RXN-10046
AKRT007880	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O>>CCCCCC(=O)CC(=O)O.N[C@H]1CCOC1=O	None
AKRT007881	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O>>N[C@H]1CCOC1=O	RXN-10046