NPASS Natural Product

Natural Product: NPC78825

Natural Product ID:	NPC78825
Common Name:	Bromoform
IUPAC Name:	bromoform
Synonyms:	Bromoform
Molecular Formula:	CHBr3
Standard InCHIKey:	DIKBFYAXUHHXCS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CHBr3/c2-1(3)4/h1H
Canonical SMILES:	BrC(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*
NPO8105	Silpha americana	Species	Silphidae	Eukaryota	UNPD*
NPO10475	Falkenbergia rufolanosa	NA	NA	NA	UNPD*
NPO14808	Ainsliaea dissecta	Species	Asteraceae	Eukaryota	UNPD*
NPO6405	Podolepis rugata	Species	Asteraceae	Eukaryota	UNPD*
NPO13323	Uncaria quadrangularis	Species	Rubiaceae	Eukaryota	UNPD*
NPO10585	Yarrowia lipolytica	Species	Dipodascaceae	Eukaryota	UNPD*
NPO10644	Dracocephalum forrestii	Species	Lamiaceae	Eukaryota	UNPD*
NPO1999	Lychnophora pohlii	Species	Asteraceae	Eukaryota	UNPD*
NPO23192.1	Abies sibirica subsp. semenovii	Subspecies	Pinaceae	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	Value	Unit	Reference
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	35481.3	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency	74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	346.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61667.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	34.7	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 NPC78825 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	30860
0.1-0.2	23
0.2-0.3	2
0.3-0.4	1
0.4-0.5	0
0.5-0.6	1
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	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC100002
0.625	Remote Similarity	NPC119914

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC78825 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9154
0.1-0.2	6
0.2-0.3	1
0.3-0.4	0
0.4-0.5	0
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	5558
ChEMBL	CHEMBL345248
ZINC

Physicochemical Properties

Molecular Weight:	249.76
ALogP:	2.2286
MLogP:	1.24
XLogP:	3.088
# 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
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