NPASS Natural Product

Natural Product: NPC469971

Natural Product ID:	NPC469971
Common Name:	2,4-Dibromo-1-(2-Bromo-1-Chloroethyl)-3,3-Dimethylcyclohexene
IUPAC Name:	2,4-dibromo-1-(2-bromo-1-chloroethyl)-3,3-dimethylcyclohexene
Synonyms:
Molecular Formula:	C10H14Br3Cl
Standard InCHIKey:	CYZCHHADPFRZIU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14Br3Cl/c1-10(2)8(12)4-3-6(9(10)13)7(14)5-11/h7-8H,3-5H2,1-2H3
Canonical SMILES:	BrCC(C1=C(Br)C(C(CC1)Br)(C)C)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
NPO32563	portieria hornemannii	Species	Rhizophyllidaceae	Eukaryota				PMID[7996553]

Biological Activity

Activity Type	# Activity
GI50	1
Others	2

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT3804	Cell Line	Human Tumor Cell lines	LC50	=	93300	nM	17844994
NPT3804	Cell Line	Human Tumor Cell lines	GI50	=	21900	nM	17844994
NPT3804	Cell Line	Human Tumor Cell lines	TGI	=	45700	nM	17844994

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 NPC469971 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	422
0.1-0.2	15956
0.2-0.3	11227
0.3-0.4	3008
0.4-0.5	230
0.5-0.6	31
0.6-0.7	10
0.7-0.8	5
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
0.7679	Intermediate Similarity	NPC469962
0.7679	Intermediate Similarity	NPC469967
0.72	Intermediate Similarity	NPC180409
0.7059	Intermediate Similarity	NPC99746
0.7	Intermediate Similarity	NPC107849
0.6863	Remote Similarity	NPC474773
0.68	Remote Similarity	NPC51086
0.6774	Remote Similarity	NPC110214
0.66	Remote Similarity	NPC101811
0.66	Remote Similarity	NPC55269
0.6557	Remote Similarity	NPC183031
0.6538	Remote Similarity	NPC160588
0.6364	Remote Similarity	NPC159420
0.6346	Remote Similarity	NPC259702
0.6346	Remote Similarity	NPC469969
0.5909	Remote Similarity	NPC52966
0.5882	Remote Similarity	NPC201753

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469971 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	436
0.1-0.2	6521
0.2-0.3	1941
0.3-0.4	253
0.4-0.5	8
0.5-0.6	2
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	10476601
ChEMBL	CHEMBL140233
ZINC

Physicochemical Properties

Molecular Weight:	405.83
ALogP:	3.8462
MLogP:	2.12
XLogP:	4.229
# Rotatable Bonds:	8
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	14

Download Data

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Structure MOL file
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