NPASS Natural Product

Natural Product: NPC172064

Natural Product ID:	NPC172064
Common Name:	1-Isothiocyanato-3-Methylsulfanylpropane
IUPAC Name:	1-isothiocyanato-3-methylsulfanylpropane
Synonyms:
Molecular Formula:	C5H9NS2
Standard InCHIKey:	LDKSCZJUIURGMW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
Canonical SMILES:	CSCCCN=C=S
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
NPO13337	Sinapis semen	Species	Brassicaceae	Eukaryota				TCMSP*
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
EC50	1
Potency	32

Activity Type	# Activity
Individual Protein	4
Others	29

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54941	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		19493.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		38895.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19331.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24541.2	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19493.8	nM	PubChem BioAssay data set
NPT346	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Homo sapiens	EC50	=	450	nM	26263397

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 NPC172064 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	23071
0.1-0.2	6805
0.2-0.3	798
0.3-0.4	143
0.4-0.5	48
0.5-0.6	9
0.6-0.7	5
0.7-0.8	6
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8438	Intermediate Similarity	NPC105023
0.8438	Intermediate Similarity	NPC292366
0.8438	Intermediate Similarity	NPC266113
0.8438	Intermediate Similarity	NPC171713
0.7941	Intermediate Similarity	NPC180872
0.7941	Intermediate Similarity	NPC140734
0.7941	Intermediate Similarity	NPC235767
0.75	Intermediate Similarity	NPC149602
0.7143	Intermediate Similarity	NPC245814
0.7037	Intermediate Similarity	NPC51917
0.6897	Remote Similarity	NPC133836
0.6667	Remote Similarity	NPC106203
0.6579	Remote Similarity	NPC205586
0.6552	Remote Similarity	NPC266347
0.6364	Remote Similarity	NPC285308

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC172064 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3673
0.1-0.2	4691
0.2-0.3	614
0.3-0.4	146
0.4-0.5	31
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
		NPD

Structure

External Identifiers

PubChem CID	62351
ChEMBL	CHEMBL3186484
ZINC

Physicochemical Properties

Molecular Weight:	147.02
ALogP:	0.4682
MLogP:	1.68
XLogP:	2.846
# Rotatable Bonds:	5
Polar Surface Area:	69.75
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	8

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