NPASS Natural Product

Natural Product: NPC326511

Natural Product ID:	NPC326511
Common Name:	Trichloroacetic Acid
IUPAC Name:	hydron;2,2,2-trichloroacetate
Synonyms:	TCAA; Trichloroacetic Acid; Trichloroethanoic acid
Molecular Formula:	C2HCl3O2
Standard InCHIKey:	YNJBWRMUSHSURL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
Canonical SMILES:	OC(=O)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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
Potency	17

Activity Type	# Activity
Individual Protein	8
Others	9

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	=	12589.3	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	6.3	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1737.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33504.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		595.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		53100.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12299.8	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 NPC326511 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	19312
0.1-0.2	10769
0.2-0.3	648
0.3-0.4	131
0.4-0.5	20
0.5-0.6	7
0.6-0.7	0
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
0.8333	Intermediate Similarity	NPC278758
0.75	Intermediate Similarity	NPC158994

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC326511 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7288
0.1-0.2	1534
0.2-0.3	251
0.3-0.4	63
0.4-0.5	19
0.5-0.6	3
0.6-0.7	0
0.7-0.8	2
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	NPD7388	Approved
0.75	Intermediate Similarity	NPD7349	Approved
0.75	Intermediate Similarity	NPD7350	Phase 1

Structure

External Identifiers

PubChem CID	23223116;6421
ChEMBL	CHEMBL14053
ZINC

Physicochemical Properties

Molecular Weight:	161.90
ALogP:	1.4484
MLogP:	1.13
XLogP:	1.03
# Rotatable Bonds:	5
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	7

Download Data

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