NPASS Natural Product

Natural Product: NPC74572

Natural Product ID:	NPC74572
Common Name:	Hexachlorobutadiene
IUPAC Name:	1,1,2,3,4,4-hexachlorobuta-1,3-diene
Synonyms:	Hexachloro-1,3-Butadiene; Hexachlorobuta-1,3-Diene; Perchlorobuta-1,3-Diene
Molecular Formula:	C4Cl6
Standard InCHIKey:	RWNKSTSCBHKHTB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
Canonical SMILES:	ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1144	Peucedanum alsaticum	Species	Apiaceae	Eukaryota	UNPD*
NPO7791	Rhododendron makinoi	Species	Ericaceae	Eukaryota	UNPD*
NPO8359	Phascolosoma vulgare	Species	Phascolosomatidae	Eukaryota	UNPD*
NPO3375	Cystoseira barbata	Species	Sargassaceae	Eukaryota	UNPD*
NPO10508	Gossypium sturtianum	Species	Malvaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Potency	18

Activity Type	# Activity
Cell Line	10
Individual Protein	4
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency		1.4	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		44.7	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		1.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		544.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19341.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		153.6	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 NPC74572 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	29556
0.1-0.2	1280
0.2-0.3	42
0.3-0.4	7
0.4-0.5	2
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	0

Similarity Score	Similarity Level	Natural Product ID
0.6429	Remote Similarity	NPC90974

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74572 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8880
0.1-0.2	258
0.2-0.3	17
0.3-0.4	4
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	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	6901
ChEMBL	CHEMBL389950
ZINC

Physicochemical Properties

Molecular Weight:	257.81
ALogP:	3.634
MLogP:	1.24
XLogP:	4.452
# Rotatable Bonds:	7
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	10

Download Data

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