NPASS Natural Product

Natural Product: NPC43087

Natural Product ID:	NPC43087
Common Name:	Rs-Goitrin
IUPAC Name:	5-ethenyl-1,3-oxazolidine-2-thione
Synonyms:
Molecular Formula:	C5H7NOS
Standard InCHIKey:	UZQVYLOFLQICCT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)
Canonical SMILES:	SC1=NCC(O1)C=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
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Others	9

Activity Type	# Activity
Individual Protein	4
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2805	Individual Protein	Dopamine beta-hydroxylase	Bos taurus	Activity	=	49	nmol	2462616
NPT2805	Individual Protein	Dopamine beta-hydroxylase	Bos taurus	Activity	=	77	nmol	2462616
NPT2805	Individual Protein	Dopamine beta-hydroxylase	Bos taurus	Inhibition	=	78	%	2462616
NPT2805	Individual Protein	Dopamine beta-hydroxylase	Bos taurus	Inhibition	=	55	%	2462616
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.249	mg/kg	2462616
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.158	mg/kg	2462616
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.092	mg/kg	2462616
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.071	mg/kg	2462616
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	10	mg/kg	2462616

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 NPC43087 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	33
0.1-0.2	19706
0.2-0.3	9969
0.3-0.4	1078
0.4-0.5	98
0.5-0.6	4
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	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC168129
0.5682	Remote Similarity	NPC27723

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43087 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	51
0.1-0.2	5610
0.2-0.3	3210
0.3-0.4	271
0.4-0.5	18
0.5-0.6	1
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	3034683
ChEMBL	CHEMBL508652
ZINC

Physicochemical Properties

Molecular Weight:	129.02
ALogP:	1.541
MLogP:	1.68
XLogP:	1.109
# Rotatable Bonds:	2
Polar Surface Area:	60.39
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	8

Download Data

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