NPASS Natural Product

Natural Product: NPC470234

Natural Product ID:	NPC470234
Common Name:	Fosthiazate
IUPAC Name:	3-[butan-2-ylsulfanyl(ethoxy)phosphoryl]-1,3-thiazolidin-2-one
Synonyms:
Molecular Formula:	C9H18NO3PS2
Standard InCHIKey:	DUFVKSUJRWYZQP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3
Canonical SMILES:	CCOP(=O)(N1CCSC1=O)SC(CC)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
NPO1099	Capparis spinosa	Species	Capparaceae	Eukaryota	aerial parts and buds	Cagliari, Sardinia	2012-FEB	PMID[22769561]

Biological Activity

Activity Type	# Activity
EC50	11
IC50	2
LD50	1
Others	13
Potency	6

Activity Type	# Activity
Individual Protein	5
Organism	25
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	0.4	ug/ml	18547115
NPT3044	Individual Protein	Acetylcholinesterase	Musca domestica	IC50	>	1000000	nM	DrugMatrix in vivo data: Pathology
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		15848.9	nM	26819664
NPT449	Organism	Meloidogyne javanica	Meloidogyne javanica	EC50	>	25	ug/ml	22019045
NPT348	Organism	Myzus persicae	Myzus persicae	Activity	>	90	%	10514310
NPT2	Others	Unspecified		Potency		10962.2	nM	PubChem BioAssay data set
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	0.4	ug/ml	22552195
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	3.3	ug/ml	PubChem BioAssay data set
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	0.4	ug/ml	17696332
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	127	mg/kg	21924800
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	Activity	>	90	%	21807513
NPT2	Others	Unspecified		Potency		15848.9	nM	18341287
NPT449	Organism	Meloidogyne javanica	Meloidogyne javanica	EC50	=	15.9	ug/ml	22194678
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	3.3	ug/ml	DrugMatrix in vivo data: Pathology
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	Activity	=	0	%	17188868
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC100	=	3	ug/ml	19035792
NPT2	Others	Unspecified		Potency		76958.8	nM	18591275
NPT348	Organism	Myzus persicae	Myzus persicae	LC50	>	13.2	ppm	22801644
NPT348	Organism	Myzus persicae	Myzus persicae	LC50	>	4.06	ppm	22801644
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	>	22.4	ppm	22801644
NPT348	Organism	Myzus persicae	Myzus persicae	LC50	>	53.7	ppm	22801644
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	29.6	ppm	22801644
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	2.339	ppm	22801644
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	0.079	ppm	22801644
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	=	35.7	ppm	22801644
NPT350	Organism	Tetranychus urticae	Tetranychus urticae	LC50	>	800	ppm	16989518
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency		39810.7	nM	20117004
NPT450	Organism	Meloidogyne incognita	Meloidogyne incognita	EC50	=	0.4	ug/ml	22037378
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		1412.5	nM	DrugMatrix in vivo data: Hematology
NPT734	Organism	Musca domestica	Musca domestica	Activity	=	18	ug	23639650
NPT734	Organism	Musca domestica	Musca domestica	Activity	=	1.945	ug	15165138
NPT3044	Individual Protein	Acetylcholinesterase	Musca domestica	IC50	>	1000000	nM	15165138
NPT734	Organism	Musca domestica	Musca domestica	Activity	=	0.108	ug	15165138

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 NPC470234 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	3666
0.1-0.2	23771
0.2-0.3	2992
0.3-0.4	426
0.4-0.5	30
0.5-0.6	4
0.6-0.7	0
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
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470234 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	6953
0.2-0.3	1488
0.3-0.4	329
0.4-0.5	67
0.5-0.6	7
0.6-0.7	0
0.7-0.8	3
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
0.7083	Intermediate Similarity	NPD9681	Approved
0.7083	Intermediate Similarity	NPD9464	Approved
0.7083	Intermediate Similarity	NPD9680	Approved
0.5714	Remote Similarity	NPD9679	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	91758
ChEMBL	CHEMBL1905657
ZINC

Physicochemical Properties

Molecular Weight:	283.05
ALogP:	1.0414
MLogP:	1.68
XLogP:	1.55
# Rotatable Bonds:	9
Polar Surface Area:	107.02
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	16

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