NPASS Natural Product

Natural Product: NPC320253

Natural Product ID:	NPC320253
Common Name:	Mirex
IUPAC Name:
Synonyms:	Mirex
Molecular Formula:	C10Cl12
Standard InCHIKey:	GVYLCNUFSHDAAW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
Canonical SMILES:	ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E

Biological Activity

Activity Type	# Activity
Potency	7

Activity Type	# Activity
Individual Protein	1
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	769.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	1722.9	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 NPC320253 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	14573
0.1-0.2	14831
0.2-0.3	1456
0.3-0.4	27
0.4-0.5	2
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 NPC320253 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6433
0.1-0.2	2573
0.2-0.3	151
0.3-0.4	4
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

CID320253 OpenBabel06191716152D 22 26 0 0 1 0 0 0 0 0999 V2000 1.0276 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3902 -0.6288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3635 0.3977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0276 1.0267 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3635 -0.6288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3902 0.3977 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3897 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.9523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 -1.5811 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 1.0267 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 0.3977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 1.9790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -1.5811 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 0.3977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -2.2700 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -1.8107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 2.4857 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 2.1167 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16945
ChEMBL	CHEMBL442231
ZINC

Physicochemical Properties

Molecular Weight:	539.63
ALogP:	5.85
MLogP:	1.24
XLogP:	6.358
# Rotatable Bonds:	12
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	22

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