NPASS Natural Product

Natural Product: NPC107849

Natural Product ID:	NPC107849
Common Name:	(S)-6-Bromo-3-Bromomethyl-2,3-Dichloro-7-Methyl-Octa-1,6-Diene
IUPAC Name:	(3S)-6-bromo-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
Synonyms:
Molecular Formula:	C10H14Br2Cl2
Standard InCHIKey:	QOZBNRJYHFRDPQ-SNVBAGLBSA-N
Standard InCHI:	InChI=1S/C10H14Br2Cl2/c1-7(2)9(12)4-5-10(14,6-11)8(3)13/h3-6H2,1-2H3/t10-/m1/s1
Canonical SMILES:	BrC[C@@](C(=C)Cl)(CCC(=C(C)C)Br)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	TGI	=	3020	nM	PubChem BioAssay data set
NPT3804	Cell Line	Human Tumor Cell lines	LC50	=	13500	nM	PubChem BioAssay data set
NPT3804	Cell Line	Human Tumor Cell lines	GI50	=	691	nM	10691710

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 NPC107849 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	449
0.1-0.2	20375
0.2-0.3	8907
0.3-0.4	1002
0.4-0.5	122
0.5-0.6	20
0.6-0.7	3
0.7-0.8	6
0.8-0.85	2
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	NPC55269
0.9	High Similarity	NPC259702
0.85	High Similarity	NPC101811
0.8293	Intermediate Similarity	NPC51086
0.8095	Intermediate Similarity	NPC469969
0.7907	Intermediate Similarity	NPC474773
0.7907	Intermediate Similarity	NPC180409
0.7561	Intermediate Similarity	NPC201753
0.75	Intermediate Similarity	NPC160588
0.7333	Intermediate Similarity	NPC99746
0.7	Intermediate Similarity	NPC469971
0.6809	Remote Similarity	NPC473533
0.6667	Remote Similarity	NPC469962
0.6364	Remote Similarity	NPC469967
0.5882	Remote Similarity	NPC159420
0.5789	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 NPC107849 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	474
0.1-0.2	7237
0.2-0.3	1369
0.3-0.4	77
0.4-0.5	3
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	10044349
ChEMBL	CHEMBL343316
ZINC

Physicochemical Properties

Molecular Weight:	361.88
ALogP:	4.9561
MLogP:	2.12
XLogP:	4.106
# Rotatable Bonds:	11
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	14

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