NPASS Natural Product

Natural Product: NPC179860

Natural Product ID:	NPC179860
Common Name:	(E)-Pent-3-Enenitrile
IUPAC Name:	(E)-pent-3-enenitrile
Synonyms:
Molecular Formula:	C5H7N
Standard InCHIKey:	UVKXJAUUKPDDNW-NSCUHMNNSA-N
Standard InCHI:	InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+
Canonical SMILES:	C/C=C/CC#N
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
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota				TM-MC*
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Potency	7

Activity Type	# Activity
Individual Protein	5
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		4653.5	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		37578	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 NPC179860 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	1712
0.1-0.2	23949
0.2-0.3	4284
0.3-0.4	742
0.4-0.5	165
0.5-0.6	33
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9231	High Similarity	NPC19070
0.9231	High Similarity	NPC51067
0.9231	High Similarity	NPC225191
0.7188	Intermediate Similarity	NPC13217
0.5938	Remote Similarity	NPC288991
0.5938	Remote Similarity	NPC262789
0.5938	Remote Similarity	NPC64176
0.5938	Remote Similarity	NPC138325
0.5926	Remote Similarity	NPC225855
0.5758	Remote Similarity	NPC138113
0.5758	Remote Similarity	NPC34671
0.5714	Remote Similarity	NPC178306

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC179860 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	566
0.1-0.2	7459
0.2-0.3	1026
0.3-0.4	97
0.4-0.5	12
0.5-0.6	0
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
0.6207	Remote Similarity	NPD8834	Discontinued

Structure

External Identifiers

PubChem CID	5324707
ChEMBL	CHEMBL1322495
ZINC

Physicochemical Properties

Molecular Weight:	81.06
ALogP:	0.9768
MLogP:	1.9
XLogP:	1.2
# Rotatable Bonds:	2
Polar Surface Area:	23.79
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

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