NPASS Natural Product

Natural Product: NPC474773

Natural Product ID:	NPC474773
Common Name:	(Z)-6-Bromo-3-(Bromomethylene)-2,7-Dichloro-7-Methyloct-1-Ene
IUPAC Name:	(3Z)-6-bromo-3-(bromomethylidene)-2,7-dichloro-7-methyloct-1-ene
Synonyms:
Molecular Formula:	C10H14Br2Cl2
Standard InCHIKey:	AWTHGCZBYVEAJW-VURMDHGXSA-N
Standard InCHI:	InChI=1S/C10H14Br2Cl2/c1-7(13)8(6-11)4-5-9(12)10(2,3)14/h6,9H,1,4-5H2,2-3H3/b8-6-
Canonical SMILES:	Br/C=C(C(=C)Cl)/CCC(C(Cl)(C)C)Br
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		Madagascar		PMID[16643029]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2752	Individual Protein	DNA (cytosine-5)-methyltransferase 1	Homo sapiens	Activity	=	55	nM	21696954

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 NPC474773 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	324
0.1-0.2	18371
0.2-0.3	10676
0.3-0.4	1335
0.4-0.5	152
0.5-0.6	14
0.6-0.7	8
0.7-0.8	5
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC51086
0.8571	High Similarity	NPC180409
0.8571	High Similarity	NPC160588
0.8372	Intermediate Similarity	NPC99746
0.7907	Intermediate Similarity	NPC107849
0.7857	Intermediate Similarity	NPC101811
0.75	Intermediate Similarity	NPC259702
0.7442	Intermediate Similarity	NPC55269
0.7111	Intermediate Similarity	NPC469969
0.6977	Remote Similarity	NPC201753
0.6863	Remote Similarity	NPC469971
0.6852	Remote Similarity	NPC469962
0.6545	Remote Similarity	NPC469967
0.6316	Remote Similarity	NPC183031
0.6271	Remote Similarity	NPC110214
0.6167	Remote Similarity	NPC52966
0.6	Remote Similarity	NPC473533
0.5769	Remote Similarity	NPC159420

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474773 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	400
0.1-0.2	6883
0.2-0.3	1747
0.3-0.4	127
0.4-0.5	4
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	11660589
ChEMBL	CHEMBL482224
ZINC

Physicochemical Properties

Molecular Weight:	361.88
ALogP:	3.6781
MLogP:	2.12
XLogP:	5.377
# Rotatable Bonds:	11
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	14

Download Data

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