NPASS Natural Product

Natural Product: NPC58351

Natural Product ID:	NPC58351
Common Name:	Dimethylketone Cyanohydrin
IUPAC Name:	2-hydroxy-2-methylpropanenitrile
Synonyms:
Molecular Formula:	C4H7NO
Standard InCHIKey:	MWFMGBPGAXYFAR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
Canonical SMILES:	N#CC(O)(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
NPO15208	Semen lini	NA	NA	NA				TCMSP*
NPO29546	Eriobotryae folium	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Others	4
Potency	5

Activity Type	# Activity
Individual Protein	2
Organism	4
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2745	Organism	Rhyzopertha dominica	Rhyzopertha dominica	LC50	=	4700	nM	12236687
NPT734	Organism	Musca domestica	Musca domestica	LC50	=	820	nM	12236687
NPT2745	Organism	Rhyzopertha dominica	Rhyzopertha dominica	LC50	=	0.4	ug/ml	10.1584/jpestics.30.99
NPT734	Organism	Musca domestica	Musca domestica	LC50	=	0.07	ug/ml	10.1584/jpestics.30.99
NPT2	Others	Unspecified		Potency		32516.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		11638.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		515.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		19496.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12945.1	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 NPC58351 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	6721
0.1-0.2	20776
0.2-0.3	2811
0.3-0.4	487
0.4-0.5	80
0.5-0.6	11
0.6-0.7	2
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	Natural Product ID
0.7308	Intermediate Similarity	NPC272690
0.6957	Remote Similarity	NPC152773
0.64	Remote Similarity	NPC106054
0.5667	Remote Similarity	NPC61558
0.56	Remote Similarity	NPC328688

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC58351 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3038
0.1-0.2	5127
0.2-0.3	744
0.3-0.4	223
0.4-0.5	22
0.5-0.6	5
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
0.6	Remote Similarity	NPD125	Approved
0.6	Remote Similarity	NPD8970	Approved

Structure

External Identifiers

PubChem CID	6406
ChEMBL	CHEMBL1231861
ZINC

Physicochemical Properties

Molecular Weight:	85.05
ALogP:	0.1685
MLogP:	1.68
XLogP:	-0.37
# Rotatable Bonds:	3
Polar Surface Area:	44.02
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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