NPASS Natural Product

Natural Product: NPC180409

Natural Product ID:	NPC180409
Common Name:	(3S,6S)-7-Bromo-3-Bromomethyl-2,3,6-Trichloro-7-Methyl-Oct-1-Ene
IUPAC Name:	(3S,6S)-7-bromo-3-(bromomethyl)-2,3,6-trichloro-7-methyloct-1-ene
Synonyms:
Molecular Formula:	C10H15Br2Cl3
Standard InCHIKey:	ZFHCZRDDIPJYNW-WCBMZHEXSA-N
Standard InCHI:	InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(14)9(2,3)12/h8H,1,4-6H2,2-3H3/t8-,10+/m0/s1
Canonical SMILES:	BrC[C@@](C(=C)Cl)(CC[C@@H](C(Br)(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	GI50	=	1320	nM	24576210
NPT3804	Cell Line	Human Tumor Cell lines	TGI	=	4470	nM	24576210
NPT3804	Cell Line	Human Tumor Cell lines	LC50	=	16200	nM	24576210

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 NPC180409 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	557
0.1-0.2	21458
0.2-0.3	8142
0.3-0.4	621
0.4-0.5	89
0.5-0.6	6
0.6-0.7	8
0.7-0.8	4
0.8-0.85	0
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9487	High Similarity	NPC51086
0.9268	High Similarity	NPC99746
0.8571	High Similarity	NPC474773
0.8571	High Similarity	NPC160588
0.7907	Intermediate Similarity	NPC107849
0.7442	Intermediate Similarity	NPC55269
0.72	Intermediate Similarity	NPC469971
0.7111	Intermediate Similarity	NPC259702
0.6909	Remote Similarity	NPC183031
0.6852	Remote Similarity	NPC469962
0.6667	Remote Similarity	NPC101811
0.6441	Remote Similarity	NPC52966
0.6383	Remote Similarity	NPC469969
0.6271	Remote Similarity	NPC110214
0.625	Remote Similarity	NPC469967
0.6	Remote Similarity	NPC473533
0.587	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 NPC180409 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	789
0.1-0.2	7283
0.2-0.3	1058
0.3-0.4	25
0.4-0.5	6
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	10023971
ChEMBL	CHEMBL136604
ZINC

Physicochemical Properties

Molecular Weight:	397.86
ALogP:	4.5804
MLogP:	2.01
XLogP:	5.538
# Rotatable Bonds:	13
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	15

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