Molecule

2-Piperidinone

AlkaPlorer ID: AK016222

Synonym: δ-Valerolactam, α-Piperidone, 2-Oxopiperidine, 5-Aminopentanoic acid lactam

IUPAC Name: piperidin-2-one

Structure

SMILES: OC1=NCCCC1

InChI: InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)

InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N

Reference

Volatile components in scent gland secretions of garter snakes (Thamnophis spp.)

PubChem CID: 12665

CAS: 142-08-5

LOTUS: LTS0131909

SuperNatural Ⅲ: SN0440743

NPASS: NPC150560

COCONUT: CNP0142808

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Alstonia boonei	Alstonia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Monanthotaxis buchananii	Monanthotaxis	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Smilax china	Smilax	Smilacaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tedania ignis	Tedania	Tedaniidae	Poecilosclerida	Demospongiae	Porifera	Metazoa	Eukaryota
Halobacterium salinarum	Halobacterium	Halobacteriaceae	Halobacteriales	Halobacteria	Euryarchaeota	None	Archaea

Properties Information

Molecule Weight: 99.133

TPSA？: 32.59

MolLogP？: 1.1268

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Equus caballus	Alcohol dehydrogenase	Ki	13000000.0	nM	10.1021/jm00360a024
Homo sapiens	A498	GI50	51999.6	nM	None
Homo sapiens	A549	GI50	1119437.88	nM	None
Homo sapiens	CAKI-1	GI50	1119437.88	nM	None
Homo sapiens	CCRF-CEM	GI50	1119437.88	nM	None
Homo sapiens	COLO 205	GI50	1119437.88	nM	None
Homo sapiens	DLD-1	GI50	879022.52	nM	None
Homo sapiens	DMS-114	GI50	1119437.88	nM	None
Homo sapiens	DMS-273	GI50	1119437.88	nM	None
Homo sapiens	EKVX	GI50	257632.12	nM	None
Homo sapiens	HCC 2998	GI50	333426.41	nM	None
Homo sapiens	HCT-116	GI50	1119437.88	nM	None
Homo sapiens	HCT-15	GI50	1119437.88	nM	None
Homo sapiens	HL-60	GI50	706317.55	nM	None
Homo sapiens	HOP-18	GI50	231739.46	nM	None
Homo sapiens	HOP-62	GI50	1119437.88	nM	None
Homo sapiens	HOP-92	GI50	1119437.88	nM	None
Homo sapiens	HT-29	GI50	1119437.88	nM	None
Homo sapiens	IGROV-1	GI50	1119437.88	nM	None
Homo sapiens	K562	GI50	1119437.88	nM	None
Homo sapiens	KM12	GI50	1119437.88	nM	None
Homo sapiens	KM-20L2	GI50	1119437.88	nM	None
Homo sapiens	LOX IMVI	GI50	1119437.88	nM	None
Homo sapiens	M19-MEL	GI50	402717.03	nM	None
Homo sapiens	Malme-3M	GI50	1119437.88	nM	None
Homo sapiens	MCF7	GI50	1119437.88	nM	None
Homo sapiens	MOLT-4	GI50	706317.55	nM	None
Homo sapiens	NCI/ADR-RES	GI50	247742.21	nM	None
Homo sapiens	NCI-H226	GI50	635330.93	nM	None
Homo sapiens	NCI-H23	GI50	1119437.88	nM	None
Homo sapiens	NCI-H322M	GI50	1119437.88	nM	None
Homo sapiens	NCI-H460	GI50	1119437.88	nM	None
Homo sapiens	NCI-H522	GI50	1119437.88	nM	None
Homo sapiens	OVCAR-3	GI50	1119437.88	nM	None
Homo sapiens	OVCAR-4	GI50	1119437.88	nM	None
Homo sapiens	OVCAR-5	GI50	1119437.88	nM	None
Homo sapiens	OVCAR-8	GI50	1119437.88	nM	None
Homo sapiens	Peptidyl-prolyl cis-trans isomerase FKBP5	Activity	nan	None	10.1021/acs.jmedchem.0c00120
Homo sapiens	Peptidyl-prolyl cis-trans isomerase FKBP5	Kd	2800000.0	nM	10.1021/acs.jmedchem.0c00120
Homo sapiens	RPMI-8226	GI50	1119437.88	nM	None
Homo sapiens	RXF 393	GI50	271643.93	nM	None
Homo sapiens	SF-268	GI50	1119437.88	nM	None
Homo sapiens	SF-295	GI50	1119437.88	nM	None
Homo sapiens	SF-539	GI50	1119437.88	nM	None
Homo sapiens	SK-MEL-2	GI50	1119437.88	nM	None
Homo sapiens	SK-MEL-28	GI50	1119437.88	nM	None
Homo sapiens	SK-MEL-5	GI50	1119437.88	nM	None
Homo sapiens	SK-OV-3	GI50	150314.2	nM	None
Homo sapiens	SN12C	GI50	267300.64	nM	None
Homo sapiens	SN12K1	GI50	1119437.88	nM	None
Homo sapiens	SNB-19	GI50	1119437.88	nM	None
Homo sapiens	SNB-75	GI50	1119437.88	nM	None
Homo sapiens	SNB-78	GI50	1119437.88	nM	None
Homo sapiens	SW-620	GI50	1119437.88	nM	None
Homo sapiens	U-251	GI50	251767.69	nM	None
Homo sapiens	UACC-257	GI50	1119437.88	nM	None
Homo sapiens	UACC-62	GI50	411149.72	nM	None
Homo sapiens	UO-31	GI50	1119437.88	nM	None
Homo sapiens	XF498	GI50	89330.55	nM	None
Mus musculus	Mus musculus	ED50	600.0	mg.kg-1	10.1021/jm960561u
Mus musculus	P388	GI50	763835.78	nM	None
Mus musculus	P388/ADR	GI50	1119437.88	nM	None
Rattus norvegicus	GABA-A receptor; anion channel	IC50	197000000.0	nM	10.1021/jm960561u
None	ADMET	k	0.000648	hr-1	10.1021/jm000921k
None	ADMET	k2	1.21	M-1 s-1	10.1021/jm000921k
None	ADMET	TD50	600.0	mg kg-1	10.1021/jm960561u
None	Erythroleukemia cell line	Benzidine positive cells	64.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Cell growth	67.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Cell growth	72.0	%	10.1021/jm00141a016
None	Erythroleukemia cell line	Concentration	40.0	mM	10.1021/jm00141a016
None	No relevant target	CLogP	-0.56	None	10.1021/jm00001a022
None	No relevant target	LogP	-0.47	None	10.1021/jm00001a022