NPASS Natural Product

Natural Product: NPC285308

Natural Product ID:	NPC285308
Common Name:	Nereistoxin
IUPAC Name:	N,N-dimethyldithiolan-4-amine
Synonyms:
Molecular Formula:	C5H11NS2
Standard InCHIKey:	DSOOGBGKEWZRIH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
Canonical SMILES:	CN(C1CSSC1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	HerDing*
NPO24399	Lumbriconeis heteropoda	NA	NA	NA	HerDing*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	HerDing*
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	TCMID*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	TCMID*
NPO24399	Lumbriconeis heteropoda	NA	NA	NA	TCMID*

Biological Activity

Activity Type	# Activity
IC50	4
Ki	2
LD50	1

Activity Type	# Activity
Individual Protein	3
Organism	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ki	=	254000	nM	10.1584/jpestics.17.4_231
NPT1304	Individual Protein	Nicotinic acetylcholine receptor alpha 5 subunit	Musca domestica	Ki	=	187000	nM	10.1584/jpestics.17.4_231
NPT3925	Individual Protein	Acetylcholine receptor protein alpha chain	Torpedo californica	IC50	=	953000	nM	10.1584/jpestics.20.49
NPT3925	Individual Protein	Acetylcholine receptor protein alpha chain	Torpedo californica	IC50	=	1068000	nM	10.1584/jpestics.20.49
NPT734	Organism	Musca domestica	Musca domestica	LD50	=	0.49	ug	10.1584/jpestics.20.57
NPT2	Others	Unspecified		IC50	=	228000	nM	10.1584/jpestics.20.57
NPT2	Others	Unspecified		IC50	=	30700	nM	10.1584/jpestics.20.57

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 NPC285308 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	18994
0.1-0.2	10480
0.2-0.3	1134
0.3-0.4	199
0.4-0.5	58
0.5-0.6	21
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7037	Intermediate Similarity	NPC329501
0.6364	Remote Similarity	NPC172064
0.6	Remote Similarity	NPC266347

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC285308 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2220
0.1-0.2	5920
0.2-0.3	747
0.3-0.4	207
0.4-0.5	61
0.5-0.6	6
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
0.5926	Remote Similarity	NPD8816	Approved

Structure

External Identifiers

PubChem CID	15402
ChEMBL	CHEMBL2285758
ZINC

Physicochemical Properties

Molecular Weight:	149.03
ALogP:	1.3718
MLogP:	1.68
XLogP:	1.116
# Rotatable Bonds:	3
Polar Surface Area:	53.84
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	8

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