NPASS Natural Product

Natural Product: NPC101811

Natural Product ID:	NPC101811
Common Name:	(Z)-6-Bromo-3-(Bromomethylene)-2-Chloro-7-Methylocta-1,6-Diene
IUPAC Name:	(3Z)-6-bromo-3-(bromomethylidene)-2-chloro-7-methylocta-1,6-diene
Synonyms:
Molecular Formula:	C10H13Br2Cl
Standard InCHIKey:	HADZLPWHSAKXHN-TWGQIWQCSA-N
Standard InCHI:	InChI=1S/C10H13Br2Cl/c1-7(2)10(12)5-4-9(6-11)8(3)13/h6H,3-5H2,1-2H3/b9-6-
Canonical SMILES:	Br/C=C(C(=C)Cl)/CCC(=C(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	=	1.65	nM	19928902

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 NPC101811 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	554
0.1-0.2	20741
0.2-0.3	8284
0.3-0.4	1107
0.4-0.5	154
0.5-0.6	33
0.6-0.7	10
0.7-0.8	1
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8919	High Similarity	NPC201753
0.85	High Similarity	NPC107849
0.8049	Intermediate Similarity	NPC469969
0.8049	Intermediate Similarity	NPC259702
0.8	Intermediate Similarity	NPC55269
0.7857	Intermediate Similarity	NPC474773
0.6977	Remote Similarity	NPC51086
0.6739	Remote Similarity	NPC473533
0.6667	Remote Similarity	NPC180409
0.6667	Remote Similarity	NPC160588
0.6604	Remote Similarity	NPC469967
0.66	Remote Similarity	NPC469971
0.6522	Remote Similarity	NPC99746
0.6296	Remote Similarity	NPC469962
0.6154	Remote Similarity	NPC138113
0.6	Remote Similarity	NPC60288
0.5882	Remote Similarity	NPC477789
0.58	Remote Similarity	NPC159420
0.575	Remote Similarity	NPC123965
0.575	Remote Similarity	NPC115959
0.5714	Remote Similarity	NPC477790

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC101811 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	473
0.1-0.2	7155
0.2-0.3	1436
0.3-0.4	88
0.4-0.5	9
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	11493622
ChEMBL	CHEMBL455474
ZINC

Physicochemical Properties

Molecular Weight:	325.91
ALogP:	4.0538
MLogP:	2.23
XLogP:	3.945
# Rotatable Bonds:	9
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	13

Download Data

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Structure MOL file
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Biological Activities
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