NPASS Natural Product

Natural Product: NPC292154

Natural Product ID:	NPC292154
Common Name:	Piperidine-1-Carbaldehyde
IUPAC Name:	piperidine-1-carbaldehyde
Synonyms:
Molecular Formula:	C6H11NO
Standard InCHIKey:	FEWLNYSYJNLUOO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
Canonical SMILES:	O=CN1CCCCC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9454	Piperis fructus	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Others	1
Potency	2

Activity Type	# Activity
Others	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	9	%	23777828
NPT2	Others	Unspecified	Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency		54941	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 NPC292154 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	9301
0.1-0.2	18616
0.2-0.3	2362
0.3-0.4	454
0.4-0.5	135
0.5-0.6	20
0.6-0.7	1
0.7-0.8	0
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
0.6216	Remote Similarity	NPC21157
0.5952	Remote Similarity	NPC234196

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC292154 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	414
0.1-0.2	6432
0.2-0.3	1875
0.3-0.4	309
0.4-0.5	118
0.5-0.6	12
0.6-0.7	1
0.7-0.8	0
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
0.6667	Remote Similarity	NPD866	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD392	Approved
0.5952	Remote Similarity	NPD391	Approved
0.5926	Remote Similarity	NPD363	Discontinued
0.5625	Remote Similarity	NPD320	Approved

Structure

External Identifiers

PubChem CID	17429
ChEMBL	CHEMBL1232817
ZINC

Physicochemical Properties

Molecular Weight:	113.08
ALogP:	-1.5445
MLogP:	1.9
XLogP:	0.48
# Rotatable Bonds:	1
Polar Surface Area:	20.31
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	8

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs