NPASS Natural Product

Natural Product: NPC171713

Natural Product ID:	NPC171713
Common Name:	1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane
IUPAC Name:	1-isothiocyanato-4-[(R)-methylsulfinyl]butane
Synonyms:
Molecular Formula:	C6H11NOS2
Standard InCHIKey:	SUVMJBTUFCVSAD-SNVBAGLBSA-N
Standard InCHI:	InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1
Canonical SMILES:	S=C=NCCCC[S@](=O)C
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
NPO489	Codonopsis radix	Species	Campanulaceae	Eukaryota				TCMSP*
NPO7539	Raphanus sativus	Species	Brassicaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	2
Potency	4

Activity Type	# Activity
Cell Line	2
Individual Protein	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	46580	nM	25299679
NPT81	Cell Line	A549	Homo sapiens	IC50	=	19600	nM	25299679

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 NPC171713 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	20744
0.1-0.2	8957
0.2-0.3	968
0.3-0.4	158
0.4-0.5	37
0.5-0.6	14
0.6-0.7	2
0.7-0.8	3
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC292366
1.0	High Similarity	NPC105023
0.9412	High Similarity	NPC180872
0.9412	High Similarity	NPC140734
0.8889	High Similarity	NPC149602
0.8438	Intermediate Similarity	NPC172064
0.7778	Intermediate Similarity	NPC266113
0.7368	Intermediate Similarity	NPC235767
0.7	Intermediate Similarity	NPC205586
0.6562	Remote Similarity	NPC245814
0.6176	Remote Similarity	NPC106203
0.5938	Remote Similarity	NPC51917
0.5938	Remote Similarity	NPC476548
0.5938	Remote Similarity	NPC326758
0.5882	Remote Similarity	NPC133836
0.5625	Remote Similarity	NPC476549

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC171713 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2570
0.1-0.2	5626
0.2-0.3	781
0.3-0.4	138
0.4-0.5	42
0.5-0.6	2
0.6-0.7	2
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
0.6047	Remote Similarity	NPD58	Approved
0.6047	Remote Similarity	NPD8806	Approved

Structure

External Identifiers

PubChem CID	9577379
ChEMBL	CHEMBL128136
ZINC

Physicochemical Properties

Molecular Weight:	177.03
ALogP:	-0.9316
MLogP:	1.68
XLogP:	1.175
# Rotatable Bonds:	6
Polar Surface Area:	80.73
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	10

Download Data

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