NPASS Natural Product

Natural Product: NPC327450

Natural Product ID:	NPC327450
Common Name:	Thiobutyrolactone
IUPAC Name:	thiolan-2-one
Synonyms:
Molecular Formula:	C4H6OS
Standard InCHIKey:	KMSNYNIWEORQDJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2
Canonical SMILES:	O=C1CCCS1
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces			PMID[17314143]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Protein Complex	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	IC50	=	330000	nM	8627613

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 NPC327450 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	13096
0.1-0.2	16149
0.2-0.3	1349
0.3-0.4	230
0.4-0.5	56
0.5-0.6	7
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	Natural Product ID
0.6774	Remote Similarity	NPC162547
0.6176	Remote Similarity	NPC14778
0.5938	Remote Similarity	NPC319333
0.5758	Remote Similarity	NPC327718
0.5641	Remote Similarity	NPC329545

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC327450 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	5140
0.1-0.2	3383
0.2-0.3	523
0.3-0.4	90
0.4-0.5	22
0.5-0.6	3
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	13852
ChEMBL	CHEMBL56395
ZINC

Physicochemical Properties

Molecular Weight:	102.01
ALogP:	0.2255
MLogP:	1.68
XLogP:	0.614
# Rotatable Bonds:	0
Polar Surface Area:	42.37
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	6

Download Data

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