NPASS Natural Product

Natural Product: NPC286641

Natural Product ID:	NPC286641
Common Name:	Iodoform
IUPAC Name:	iodoform
Synonyms:	Iodoform
Molecular Formula:	CHI3
Standard InCHIKey:	OKJPEAGHQZHRQV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CHI3/c2-1(3)4/h1H
Canonical SMILES:	IC(I)I
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*
NPO14808	Ainsliaea dissecta	Species	Asteraceae	Eukaryota	UNPD*
NPO17890	Platycarphella carlinoides	Species	Asteraceae	Eukaryota	UNPD*
NPO13323	Uncaria quadrangularis	Species	Rubiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Potency	37

Activity Type	# Activity
Individual Protein	21
Organism	1
Others	15

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	=	39810.7	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		12589.3	nM	PubChem BioAssay data set
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency		22387.2	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		3380.8	nM	PubChem BioAssay data set
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency		28695.4	nM	PubChem BioAssay data set
NPT155	Individual Protein	Aryl hydrocarbon receptor	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		68589.6	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		16785.5	nM	PubChem BioAssay data set
NPT1853	Individual Protein	Putative uncharacterized protein	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21136	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		1.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10870.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3085.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		951.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24541.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61569.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68450.1	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		54873.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6916.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3857.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		432.8	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 NPC286641 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	30881
0.1-0.2	8
0.2-0.3	0
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	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC286641 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	9158
0.1-0.2	2
0.2-0.3	0
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9773	Approved

Structure

External Identifiers

PubChem CID	6374
ChEMBL	CHEMBL1451116
ZINC

Physicochemical Properties

Molecular Weight:	393.72
ALogP:	0.7184
MLogP:	1.24
XLogP:	3.688
# 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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