NPASS Natural Product

Natural Product: NPC60250

Natural Product ID:	NPC60250
Common Name:	(3E)-3-Hydroxyiminobutan-2-One
IUPAC Name:	(3E)-3-hydroxyiminobutan-2-one
Synonyms:	2,3-Butanedione Monoxime
Molecular Formula:	C4H7NO2
Standard InCHIKey:	FSEUPUDHEBLWJY-HWKANZROSA-N
Standard InCHI:	InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+
Canonical SMILES:	C/C(=NO)/C(=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
NPO10597	Fructus syzygii	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
Kd	1
Potency	15

Activity Type	# Activity
Individual Protein	12
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	20596.2	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	125.9	nM	PubChem BioAssay data set
NPT796	Individual Protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	84921.4	nM	PubChem BioAssay data set
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	2.8	nM	PubChem BioAssay data set
NPT1416	Individual Protein	Neuropeptide S receptor	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		597.3	nM	PubChem BioAssay data set
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency		75.7	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency		3661.1	nM	PubChem BioAssay data set
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency		2238.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		89.1	nM	PubChem BioAssay data set
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		1069.1	nM	PubChem BioAssay data set
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Kd	=	392600	nM	25190468

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 NPC60250 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	1966
0.1-0.2	24728
0.2-0.3	3342
0.3-0.4	691
0.4-0.5	141
0.5-0.6	19
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	Natural Product ID
0.6333	Remote Similarity	NPC319972
0.6098	Remote Similarity	NPC235432
0.5882	Remote Similarity	NPC290188
0.5862	Remote Similarity	NPC171188

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC60250 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	519
0.1-0.2	7299
0.2-0.3	929
0.3-0.4	348
0.4-0.5	61
0.5-0.6	4
0.6-0.7	1
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
0.6333	Remote Similarity	NPD7369	Approved

Structure

External Identifiers

PubChem CID	6409633
ChEMBL	CHEMBL1255578
ZINC

Physicochemical Properties

Molecular Weight:	101.05
ALogP:	-0.4659
MLogP:	1.57
XLogP:	0.079
# Rotatable Bonds:	4
Polar Surface Area:	49.66
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	7

Download Data

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