NPASS Natural Product

Natural Product: NPC119914

Natural Product ID:	NPC119914
Common Name:	Dibromo(Chloro)Methane
IUPAC Name:	dibromo(chloro)methane
Synonyms:	Dibromo-Chloro-Methane
Molecular Formula:	CHBr2Cl
Standard InCHIKey:	GATVIKZLVQHOMN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CHBr2Cl/c2-1(3)4/h1H
Canonical SMILES:	ClC(Br)Br
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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

Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Individual Protein	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		501.2	nM	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency		3.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		67405.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26834.6	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 NPC119914 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	30814
0.1-0.2	63
0.2-0.3	6
0.3-0.4	1
0.4-0.5	3
0.5-0.6	0
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
0.625	Remote Similarity	NPC78825
0.625	Remote Similarity	NPC100002

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC119914 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9133
0.1-0.2	23
0.2-0.3	3
0.3-0.4	1
0.4-0.5	1
0.5-0.6	0
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
		NPD

Structure

External Identifiers

PubChem CID	31296
ChEMBL	CHEMBL157093
ZINC

Physicochemical Properties

Molecular Weight:	205.81
ALogP:	2.0248
MLogP:	1.24
XLogP:	2.75
# Rotatable Bonds:	3
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	4

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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