NPASS Natural Product

Natural Product: NPC149621

Natural Product ID:	NPC149621
Common Name:	2-Butan-2-Yl-3-Methoxypyrazine
IUPAC Name:	2-butan-2-yl-3-methoxypyrazine
Synonyms:
Molecular Formula:	C9H14N2O
Standard InCHIKey:	QMQDJVIJVPEQHE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
Canonical SMILES:	CCC(c1nccnc1OC)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
NPO11889	Dendrobium chrysanthum	Species	Orchidaceae	Eukaryota				TCMID*
NPO667	Bulbus allii fistulosi	NA	NA	NA				TCMID*

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		12293.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1086	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 NPC149621 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	161
0.1-0.2	13895
0.2-0.3	12633
0.3-0.4	2689
0.4-0.5	1361
0.5-0.6	142
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.981	High Similarity	NPC215597
0.6818	Remote Similarity	NPC262236
0.6789	Remote Similarity	NPC76536
0.6667	Remote Similarity	NPC277608
0.6381	Remote Similarity	NPC100312
0.6381	Remote Similarity	NPC204104
0.6321	Remote Similarity	NPC270637
0.6032	Remote Similarity	NPC180417
0.5952	Remote Similarity	NPC20249
0.5886	Remote Similarity	NPC267928
0.5787	Remote Similarity	NPC19872
0.5774	Remote Similarity	NPC219963
0.5774	Remote Similarity	NPC161887
0.5774	Remote Similarity	NPC266551
0.5767	Remote Similarity	NPC476518
0.5732	Remote Similarity	NPC121658
0.5732	Remote Similarity	NPC14651
0.5714	Remote Similarity	NPC226202
0.5697	Remote Similarity	NPC111624
0.5691	Remote Similarity	NPC245816
0.5691	Remote Similarity	NPC476138
0.5669	Remote Similarity	NPC317307
0.5616	Remote Similarity	NPC470140

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC149621 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1021
0.2-0.3	3128
0.3-0.4	3127
0.4-0.5	1574
0.5-0.6	161
0.6-0.7	2
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
0.6261	Remote Similarity	NPD8835	Approved
0.605	Remote Similarity	NPD9101	Discontinued
0.5882	Remote Similarity	NPD3576	Approved
0.5882	Remote Similarity	NPD3575	Approved
0.5864	Remote Similarity	NPD565	Phase 2
0.5772	Remote Similarity	NPD9472	Phase 3
0.5755	Remote Similarity	NPD2225	Clinical (unspecified phase)
0.5705	Remote Similarity	NPD9596	Approved
0.5705	Remote Similarity	NPD9595	Approved
0.566	Remote Similarity	NPD9574	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1033	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD1034	Phase 3

Structure

External Identifiers

PubChem CID	520098
ChEMBL	CHEMBL94514
ZINC

Physicochemical Properties

Molecular Weight:	166.11
ALogP:	-0.1551
MLogP:	2.12
XLogP:	1.781
# Rotatable Bonds:	6
Polar Surface Area:	35.01
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	12

Download Data

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Structure MOL file
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