NPASS Natural Product

Natural Product: NPC318820

Natural Product ID:	NPC318820
Common Name:	Trichloroethylene
IUPAC Name:	1,1,2-trichloroethene
Synonyms:	Chlorylen; Trichloroethylene; Trilene
Molecular Formula:	C2HCl3
Standard InCHIKey:	XSTXAVWGXDQKEL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2HCl3/c3-1-2(4)5/h1H
Canonical SMILES:	ClC=C(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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
Potency	15

Activity Type	# Activity
Individual Protein	8
Others	7

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	=	4	nM	PubChem BioAssay data set
NPT277	Individual Protein	Caspase-1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	5011.9	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		28.2	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency		6.3	nM	PubChem BioAssay data set
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency		25099.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		66824.2	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2788	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8740.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		77898.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27639.6	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 NPC318820 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	29576
0.1-0.2	1248
0.2-0.3	39
0.3-0.4	13
0.4-0.5	7
0.5-0.6	2
0.6-0.7	2
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8462	Intermediate Similarity	NPC323700
0.7333	Intermediate Similarity	NPC243894
0.6667	Remote Similarity	NPC182606
0.6316	Remote Similarity	NPC223400
0.5714	Remote Similarity	NPC90974

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC318820 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8826
0.1-0.2	299
0.2-0.3	13
0.3-0.4	13
0.4-0.5	6
0.5-0.6	0
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7387	Approved
0.7857	Intermediate Similarity	NPD7353	Approved
0.6429	Remote Similarity	NPD7354	Approved
0.6	Remote Similarity	NPD7366	Approved

Structure

External Identifiers

PubChem CID	6575
ChEMBL	CHEMBL279816
ZINC

Physicochemical Properties

Molecular Weight:	129.91
ALogP:	1.7428
MLogP:	1.35
XLogP:	2.642
# Rotatable Bonds:	3
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs