NPASS Natural Product

Natural Product: NPC150560

Natural Product ID:	NPC150560
Common Name:	Piperidin-2-One
IUPAC Name:	piperidin-2-one
Synonyms:	Piperidin-2-one
Molecular Formula:	C5H9NO
Standard InCHIKey:	XUWHAWMETYGRKB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
Canonical SMILES:	OC1=NCCCC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO23597	Monanthotaxis buchananii	Species	Annonaceae	Eukaryota		UNPD*
NPO24712	Eria rupestris	Species	Orchidaceae	Eukaryota		UNPD*
NPO24324	Halobacterium salinarum	Species	Halobacteriaceae	Archaea		UNPD*
NPO19494	Alstonia boonei	Species	Apocynaceae	Eukaryota		UNPD*
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota		UNPD*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	DOI[10.1007/s11306-015-0840-5]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]

Biological Activity

Activity Type	# Activity
ED50	2
GI50	58
IC50	1
Ki	1

Activity Type	# Activity
Cell Line	58
Organism	2
Protein Complex	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1347	Protein Family	Alcohol dehydrogenase	Equus caballus	Ki	=	13000000	nM	6343601
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	600	mg/kg	9016327
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	197000000	nM	9016327
NPT368	Cell Line	SN12C	Homo sapiens	GI50		267300.64	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		706317.55	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		51999.6	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		706317.55	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		247742.21	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		251767.69	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		402717.03	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		89330.55	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50		763835.78	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		333426.41	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		257632.12	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		150314.2	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		411149.72	nM	PubChem BioAssay data set
NPT552	Cell Line	P388/ADR	Mus musculus	GI50		1119437.88	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		879022.52	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		635330.93	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		271643.93	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT738	Cell Line	SN12K1	Homo sapiens	GI50		1119437.88	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		231739.46	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC150560 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	838
0.1-0.2	24229
0.2-0.3	4552
0.3-0.4	951
0.4-0.5	255
0.5-0.6	54
0.6-0.7	7
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7692	Intermediate Similarity	NPC111686
0.7391	Intermediate Similarity	NPC224624
0.7	Intermediate Similarity	NPC25237
0.6957	Remote Similarity	NPC87359
0.6957	Remote Similarity	NPC180402
0.6842	Remote Similarity	NPC145895
0.64	Remote Similarity	NPC137327
0.6364	Remote Similarity	NPC241279
0.6154	Remote Similarity	NPC95174
0.6	Remote Similarity	NPC328698
0.5965	Remote Similarity	NPC243964
0.5854	Remote Similarity	NPC324539
0.58	Remote Similarity	NPC80350
0.5714	Remote Similarity	NPC319709
0.5714	Remote Similarity	NPC289484
0.5686	Remote Similarity	NPC327239
0.5667	Remote Similarity	NPC84182
0.5667	Remote Similarity	NPC128005
0.5641	Remote Similarity	NPC51659

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC150560 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	78
0.1-0.2	6362
0.2-0.3	2009
0.3-0.4	499
0.4-0.5	173
0.5-0.6	36
0.6-0.7	3
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7727	Intermediate Similarity	NPD362	Phase 1
0.625	Remote Similarity	NPD8572	Approved
0.6226	Remote Similarity	NPD9647	Approved
0.6	Remote Similarity	NPD354	Approved
0.5833	Remote Similarity	NPD1152	Phase 2
0.5745	Remote Similarity	NPD9400	Approved
0.5745	Remote Similarity	NPD9399	Approved
0.5714	Remote Similarity	NPD3211	Approved
0.5714	Remote Similarity	NPD379	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	12665
ChEMBL	CHEMBL12193
ZINC

Physicochemical Properties

Molecular Weight:	99.07
ALogP:	-0.8354
MLogP:	1.79
XLogP:	0.464
# Rotatable Bonds:	1
Polar Surface Area:	32.59
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	7

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