NPASS Natural Product

Natural Product: NPC270175

Natural Product ID:	NPC270175
Common Name:	N-Butylbutan-1-Amine
IUPAC Name:	N-butylbutan-1-amine
Synonyms:
Molecular Formula:	C8H19N
Standard InCHIKey:	JQVDAXLFBXTEQA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3
Canonical SMILES:	CCCCNCCCC
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
NPO10477	Bomboo juice	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		173	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54261.1	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 NPC270175 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	14932
0.1-0.2	13935
0.2-0.3	1447
0.3-0.4	441
0.4-0.5	92
0.5-0.6	15
0.6-0.7	14
0.7-0.8	7
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9259	High Similarity	NPC152949
0.8621	High Similarity	NPC95589
0.8571	High Similarity	NPC193536
0.8333	Intermediate Similarity	NPC320889
0.8214	Intermediate Similarity	NPC27675
0.8077	Intermediate Similarity	NPC119368
0.7931	Intermediate Similarity	NPC232311
0.7429	Intermediate Similarity	NPC473035
0.7419	Intermediate Similarity	NPC21157
0.7353	Intermediate Similarity	NPC74599
0.7308	Intermediate Similarity	NPC27869
0.7222	Intermediate Similarity	NPC167301
0.7027	Intermediate Similarity	NPC321202
0.6944	Remote Similarity	NPC326791
0.6857	Remote Similarity	NPC203203
0.6842	Remote Similarity	NPC319114
0.6842	Remote Similarity	NPC15231
0.6774	Remote Similarity	NPC313882
0.6757	Remote Similarity	NPC240230
0.6667	Remote Similarity	NPC28081
0.6667	Remote Similarity	NPC309330
0.6667	Remote Similarity	NPC258096
0.6552	Remote Similarity	NPC125872
0.6552	Remote Similarity	NPC83032
0.6207	Remote Similarity	NPC306277
0.6111	Remote Similarity	NPC163099
0.6053	Remote Similarity	NPC270319
0.5714	Remote Similarity	NPC309715
0.5667	Remote Similarity	NPC318947

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC270175 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1149
0.1-0.2	6519
0.2-0.3	1033
0.3-0.4	324
0.4-0.5	85
0.5-0.6	33
0.6-0.7	10
0.7-0.8	6
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8621	High Similarity	NPD401	Approved
0.8333	Intermediate Similarity	NPD1156	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2276	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD2707	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD9465	Approved
0.7027	Intermediate Similarity	NPD2273	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD9063	Approved
0.7	Intermediate Similarity	NPD9064	Approved
0.6667	Remote Similarity	NPD8560	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD1463	Clinical (unspecified phase)
0.641	Remote Similarity	NPD9227	Discontinued
0.625	Remote Similarity	NPD9458	Approved
0.625	Remote Similarity	NPD718	Approved
0.625	Remote Similarity	NPD390	Approved
0.625	Remote Similarity	NPD8544	Approved
0.6216	Remote Similarity	NPD9059	Approved
0.6176	Remote Similarity	NPD5384	Approved
0.6176	Remote Similarity	NPD5385	Approved
0.5952	Remote Similarity	NPD9675	Approved
0.5952	Remote Similarity	NPD9674	Approved
0.5882	Remote Similarity	NPD2706	Approved
0.5882	Remote Similarity	NPD2705	Approved
0.5882	Remote Similarity	NPD3734	Approved
0.5814	Remote Similarity	NPD1154	Phase 3
0.5714	Remote Similarity	NPD2274	Approved
0.5714	Remote Similarity	NPD2275	Approved
0.5682	Remote Similarity	NPD399	Approved
0.5682	Remote Similarity	NPD398	Approved
0.5682	Remote Similarity	NPD400	Approved
0.5676	Remote Similarity	NPD1832	Approved
0.5676	Remote Similarity	NPD1833	Approved
0.5625	Remote Similarity	NPD8791	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	8148
ChEMBL	CHEMBL3184528
ZINC

Physicochemical Properties

Molecular Weight:	129.15
ALogP:	-1.4466
MLogP:	2.23
XLogP:	2.524
# Rotatable Bonds:	8
Polar Surface Area:	12.03
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	9

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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