NPASS Natural Product

Natural Product: NPC251559

Natural Product ID:	NPC251559
Common Name:	Cyclamic Acid
IUPAC Name:	cyclohexylsulfamic acid
Synonyms:	Cyclamic Acid; Hexamic Acid
Molecular Formula:	C6H13NO3S
Standard InCHIKey:	HCAJEUSONLESMK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
Canonical SMILES:	OS(=O)(=O)NC1CCCCC1
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
NPO667	Bulbus allii fistulosi	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
AC50	3
Others	2
Potency	7

Activity Type	# Activity
Individual Protein	1
Organism	1
Others	8
Protein Complex	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		6745.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3757.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4327.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3162.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		1778.3	nM	PubChem BioAssay data set
NPT4512	Protein Complex	T1R1/T1R3_UNCURATED	Homo sapiens	FC	=	2		Patent: US20130030059 A1

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 NPC251559 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	7433
0.1-0.2	20936
0.2-0.3	1955
0.3-0.4	375
0.4-0.5	168
0.5-0.6	20
0.6-0.7	1
0.7-0.8	1
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
0.7576	Intermediate Similarity	NPC8576
0.6176	Remote Similarity	NPC125872
0.5882	Remote Similarity	NPC306277
0.5789	Remote Similarity	NPC51659
0.561	Remote Similarity	NPC324539

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC251559 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	7083
0.2-0.3	1378
0.3-0.4	311
0.4-0.5	90
0.5-0.6	11
0.6-0.7	5
0.7-0.8	2
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
0.7576	Intermediate Similarity	NPD9013	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD9012	Phase 2
0.6944	Remote Similarity	NPD9041	Approved
0.6944	Remote Similarity	NPD9039	Approved
0.6944	Remote Similarity	NPD9040	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD8791	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD9241	Approved
0.575	Remote Similarity	NPD8233	Phase 3

Structure

External Identifiers

PubChem CID	7533
ChEMBL	CHEMBL1206440
ZINC

Physicochemical Properties

Molecular Weight:	179.06
ALogP:	-2.5432
MLogP:	1.57
XLogP:	0.319
# Rotatable Bonds:	3
Polar Surface Area:	74.78
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	11

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