NPASS Natural Product

Natural Product: NPC55269

Natural Product ID:	NPC55269
Common Name:	(S)-3-Bromomethyl-2,3,6-Trichloro-7-Methyl-Octa-1,6-Diene
IUPAC Name:	(3S)-3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
Synonyms:
Molecular Formula:	C10H14BrCl3
Standard InCHIKey:	IVWLPIDLFZKNHM-SNVBAGLBSA-N
Standard InCHI:	InChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3/t10-/m1/s1
Canonical SMILES:	BrC[C@@](C(=C)Cl)(CCC(=C(C)C)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
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	=	17000	nM	19114678
NPT3804	Cell Line	Human Tumor Cell lines	GI50	=	741	nM	PubChem BioAssay data set
NPT3804	Cell Line	Human Tumor Cell lines	TGI	=	3390	nM	18980381

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 NPC55269 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	399
0.1-0.2	19947
0.2-0.3	9154
0.3-0.4	1188
0.4-0.5	157
0.5-0.6	28
0.6-0.7	6
0.7-0.8	6
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC107849
0.9474	High Similarity	NPC259702
0.85	High Similarity	NPC469969
0.8	Intermediate Similarity	NPC101811
0.7949	Intermediate Similarity	NPC201753
0.7805	Intermediate Similarity	NPC51086
0.7442	Intermediate Similarity	NPC180409
0.7442	Intermediate Similarity	NPC474773
0.7111	Intermediate Similarity	NPC473533
0.7045	Intermediate Similarity	NPC160588
0.6889	Remote Similarity	NPC99746
0.6604	Remote Similarity	NPC469962
0.66	Remote Similarity	NPC469971
0.6296	Remote Similarity	NPC469967
0.6122	Remote Similarity	NPC159420
0.6	Remote Similarity	NPC477790
0.5854	Remote Similarity	NPC206088
0.5714	Remote Similarity	NPC213749

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC55269 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	438
0.1-0.2	7146
0.2-0.3	1466
0.3-0.4	105
0.4-0.5	5
0.5-0.6	1
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	10381365
ChEMBL	CHEMBL135141
ZINC

Physicochemical Properties

Molecular Weight:	317.93
ALogP:	4.8721
MLogP:	2.12
XLogP:	3.93
# Rotatable Bonds:	11
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	14

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