NPASS Natural Product

Natural Product: NPC190117

Natural Product ID:	NPC190117
Common Name:	3-Methylbutyl Nitrite
IUPAC Name:	3-methylbutyl nitrite
Synonyms:
Molecular Formula:	C5H11NO2
Standard InCHIKey:	OWFXIOWLTKNBAP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
Canonical SMILES:	CC(CCON=O)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
NPO22181	Leibnitzia anandria	Species	Asteraceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Cell Line	1
Individual Protein	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	4	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23710.1	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 NPC190117 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	2197
0.1-0.2	20633
0.2-0.3	7181
0.3-0.4	681
0.4-0.5	151
0.5-0.6	41
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9167	High Similarity	NPC84750
0.6429	Remote Similarity	NPC256186
0.6429	Remote Similarity	NPC23071
0.6129	Remote Similarity	NPC281943
0.6129	Remote Similarity	NPC317739
0.5862	Remote Similarity	NPC87529
0.5806	Remote Similarity	NPC39869
0.5806	Remote Similarity	NPC276332
0.5758	Remote Similarity	NPC21374
0.5714	Remote Similarity	NPC88839
0.5667	Remote Similarity	NPC304927
0.5667	Remote Similarity	NPC190797
0.5667	Remote Similarity	NPC289974

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC190117 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2536
0.1-0.2	5440
0.2-0.3	881
0.3-0.4	253
0.4-0.5	40
0.5-0.6	5
0.6-0.7	2
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD57	Approved
0.8077	Intermediate Similarity	NPD8797	Approved
0.7667	Intermediate Similarity	NPD8969	Phase 3
0.7083	Intermediate Similarity	NPD7370	Approved
0.6667	Remote Similarity	NPD8852	Approved
0.6571	Remote Similarity	NPD9215	Approved
0.5897	Remote Similarity	NPD9426	Discontinued
0.5758	Remote Similarity	NPD8586	Approved
0.5758	Remote Similarity	NPD8585	Approved

Structure

External Identifiers

PubChem CID	8053
ChEMBL	CHEMBL1535371
ZINC

Physicochemical Properties

Molecular Weight:	117.08
ALogP:	-1.7529
MLogP:	1.68
XLogP:	2.71
# Rotatable Bonds:	6
Polar Surface Area:	38.66
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	8

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