NPASS Natural Product

Natural Product: NPC323500

Natural Product ID:	NPC323500
Common Name:	Hydron;Methanesulfonate
IUPAC Name:	hydron;methanesulfonate
Synonyms:
Molecular Formula:	CH4O3S
Standard InCHIKey:	AFVFQIVMOAPDHO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
Canonical SMILES:	CS(=O)(=O)O
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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	1
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	1944.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5528.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1103.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6959.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	19615.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27472.7	nM	PubChem BioAssay data set

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 NPC323500 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	29775
0.1-0.2	1035
0.2-0.3	61
0.3-0.4	12
0.4-0.5	3
0.5-0.6	2
0.6-0.7	1
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
0.6875	Remote Similarity	NPC256853
0.5625	Remote Similarity	NPC42017
0.5625	Remote Similarity	NPC208362

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC323500 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8582
0.1-0.2	534
0.2-0.3	23
0.3-0.4	5
0.4-0.5	9
0.5-0.6	7
0.6-0.7	1
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
0.625	Remote Similarity	NPD9751	Phase 1
0.5909	Remote Similarity	NPD7376	Approved
0.5625	Remote Similarity	NPD7378	Approved

Structure

External Identifiers

PubChem CID	20271438;6395
ChEMBL	CHEMBL3039600
ZINC

Physicochemical Properties

Molecular Weight:	95.99
ALogP:	-0.4392
MLogP:	1.13
XLogP:	-0.837
# Rotatable Bonds:	2
Polar Surface Area:	62.75
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	5

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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