NPASS Natural Product

Natural Product: NPC89546

Natural Product ID:	NPC89546
Common Name:	1,4-Diazabicyclo[2.2.2]Octane
IUPAC Name:	1,4-diazabicyclo[2.2.2]octane
Synonyms:
Molecular Formula:	C6H12N2
Standard InCHIKey:	IMNIMPAHZVJRPE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
Canonical SMILES:	C1CN2CCN1CC2
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
NPO15544	Cnidium monnieri	Species	Apiaceae	Eukaryota				TCMID*
NPO18101	Cicuta virosa	Species	Apiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	4

Activity Type	# Activity
Others	4

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	4364.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	50390.5	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 NPC89546 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	21458
0.1-0.2	8560
0.2-0.3	722
0.3-0.4	116
0.4-0.5	28
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8462	Intermediate Similarity	NPC263968
0.5714	Remote Similarity	NPC258096

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC89546 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2111
0.1-0.2	6263
0.2-0.3	585
0.3-0.4	132
0.4-0.5	57
0.5-0.6	12
0.6-0.7	0
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
0.7	Intermediate Similarity	NPD8544	Approved
0.5789	Remote Similarity	NPD391	Approved
0.5789	Remote Similarity	NPD392	Approved
0.5769	Remote Similarity	NPD8816	Approved
0.5625	Remote Similarity	NPD9064	Approved
0.5625	Remote Similarity	NPD9063	Approved
0.5625	Remote Similarity	NPD9727	Approved
0.5625	Remote Similarity	NPD8985	Approved
0.5625	Remote Similarity	NPD9492	Approved
0.5625	Remote Similarity	NPD8984	Approved

Structure

External Identifiers

PubChem CID	9237
ChEMBL	CHEMBL3183414
ZINC

Physicochemical Properties

Molecular Weight:	112.10
ALogP:	0.096
MLogP:	1.9
XLogP:	-0.504
# Rotatable Bonds:	0
Polar Surface Area:	6.48
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	8

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