NPASS Natural Product

Natural Product: NPC90974

Natural Product ID:	NPC90974
Common Name:	Tetrachloroethylene
IUPAC Name:	1,1,2,2-tetrachloroethene
Synonyms:	Tetrachloroethylene
Molecular Formula:	C2Cl4
Standard InCHIKey:	CYTYCFOTNPOANT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2Cl4/c3-1(4)2(5)6
Canonical SMILES:	ClC(=C(Cl)Cl)Cl
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			National Health and Nutrition Examination Survey (NHANES Survey) 2013
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva			PMID[24421258]

Biological Activity

Activity Type	# Activity
Potency	10

Activity Type	# Activity
Individual Protein	4
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30233.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48379.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9648.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3023.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54256.1	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		3.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26945.4	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 NPC90974 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	30803
0.1-0.2	64
0.2-0.3	10
0.3-0.4	6
0.4-0.5	1
0.5-0.6	3
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
0.6667	Remote Similarity	NPC323700
0.6429	Remote Similarity	NPC74572
0.5714	Remote Similarity	NPC243894
0.5714	Remote Similarity	NPC318820

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90974 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9111
0.1-0.2	28
0.2-0.3	16
0.3-0.4	3
0.4-0.5	1
0.5-0.6	2
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	Drug ID	Developmental Stage
0.5833	Remote Similarity	NPD7354	Approved
0.5714	Remote Similarity	NPD7387	Approved

Structure

External Identifiers

PubChem CID	31373
ChEMBL	CHEMBL114062
ZINC

Physicochemical Properties

Molecular Weight:	163.88
ALogP:	2.4288
MLogP:	1.24
XLogP:	3.026
# Rotatable Bonds:	4
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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