NPASS Natural Product

Natural Product: NPC32934

Natural Product ID:	NPC32934
Common Name:	N-Prenyl Agmatine
IUPAC Name:	1-(4-aminobutyl)-2-(3-methylbut-2-enyl)guanidine
Synonyms:	N-Prenyl Agmatine
Molecular Formula:	C10H22N4
Standard InCHIKey:	VACJHYSOFQSYAC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)
Canonical SMILES:	NCCCCNC(=N)NCC=C(C)C
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
NPO32747	verbesina caracasana	Species	Asteraceae	Eukaryota				PMID[10576697]

Biological Activity

Activity Type	# Activity
Ki	1
Others	4

Activity Type	# Activity
Individual Protein	1
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-53	%	18694614
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-37	%	24266862
NPT4888	Individual Protein	Polyamine oxidase	Zea mays	Ki	=	15	nM	18183025
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-11	%	19591487
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-13	%	19223615

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 NPC32934 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	1407
0.1-0.2	24580
0.2-0.3	4243
0.3-0.4	541
0.4-0.5	88
0.5-0.6	19
0.6-0.7	2
0.7-0.8	4
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC188989
0.8667	High Similarity	NPC253366
0.8667	High Similarity	NPC97568
0.8085	Intermediate Similarity	NPC223653
0.8039	Intermediate Similarity	NPC153280
0.7333	Intermediate Similarity	NPC325268
0.7234	Intermediate Similarity	NPC240230
0.7111	Intermediate Similarity	NPC163099
0.7021	Intermediate Similarity	NPC270319
0.6786	Remote Similarity	NPC39250
0.625	Remote Similarity	NPC230087

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	4220
0.2-0.3	4103
0.3-0.4	553
0.4-0.5	90
0.5-0.6	19
0.6-0.7	7
0.7-0.8	2
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
0.7556	Intermediate Similarity	NPD9059	Approved
0.75	Intermediate Similarity	NPD9458	Approved
0.6735	Remote Similarity	NPD1463	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD9675	Approved
0.6226	Remote Similarity	NPD9674	Approved
0.6087	Remote Similarity	NPD1144	Phase 2
0.6078	Remote Similarity	NPD9015	Phase 2
0.6071	Remote Similarity	NPD396	Approved
0.6071	Remote Similarity	NPD395	Approved
0.5758	Remote Similarity	NPD1098	Approved
0.5758	Remote Similarity	NPD1097	Approved

Structure

External Identifiers

PubChem CID	10081459
ChEMBL	CHEMBL111759
ZINC

Physicochemical Properties

Molecular Weight:	198.18
ALogP:	-0.2044
MLogP:	2.12
XLogP:	1.421
# Rotatable Bonds:	11
Polar Surface Area:	73.93
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	14

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