NPASS Natural Product

Natural Product: NPC102686

Natural Product ID:	NPC102686
Common Name:	Dibromoacetic Acid
IUPAC Name:	2,2-dibromoacetic acid
Synonyms:	Dibromoacetic Acid
Molecular Formula:	C2H2Br2O2
Standard InCHIKey:	SIEILFNCEFEENQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
Canonical SMILES:	BrC(C(=O)O)Br
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17890	Platycarphella carlinoides	Species	Asteraceae	Eukaryota	UNPD*
NPO14808	Ainsliaea dissecta	Species	Asteraceae	Eukaryota	UNPD*
NPO13323	Uncaria quadrangularis	Species	Rubiaceae	Eukaryota	UNPD*
NPO16800	Pulicaria dysenterica	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	1
Potency	20

Activity Type	# Activity
Cell Line	2
Individual Protein	12
Organism	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Activity	=	-1.203		18406150
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	199.5	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		5623.4	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		2984.9	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55586.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		22129.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		86.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		61.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		248.3	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39002.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	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 NPC102686 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	14626
0.1-0.2	14667
0.2-0.3	1225
0.3-0.4	299
0.4-0.5	54
0.5-0.6	15
0.6-0.7	3
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
0.6552	Remote Similarity	NPC280312
0.6522	Remote Similarity	NPC7922
0.6522	Remote Similarity	NPC68873
0.5833	Remote Similarity	NPC283245
0.5769	Remote Similarity	NPC181153

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC102686 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6552
0.1-0.2	2118
0.2-0.3	319
0.3-0.4	124
0.4-0.5	33
0.5-0.6	14
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
0.6522	Remote Similarity	NPD7364	Approved
0.5909	Remote Similarity	NPD49	Approved
0.5909	Remote Similarity	NPD47	Approved
0.5909	Remote Similarity	NPD50	Approved
0.5909	Remote Similarity	NPD7363	Approved
0.5909	Remote Similarity	NPD105	Approved
0.5909	Remote Similarity	NPD7362	Approved
0.5909	Remote Similarity	NPD7365	Approved
0.5909	Remote Similarity	NPD48	Approved
0.5769	Remote Similarity	NPD8201	Phase 2

Structure

External Identifiers

PubChem CID	12433
ChEMBL	CHEMBL449362
ZINC

Physicochemical Properties

Molecular Weight:	215.84
ALogP:	1.3882
MLogP:	1.24
XLogP:	1.247
# Rotatable Bonds:	4
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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