NPASS Natural Product

Natural Product: NPC51659

Natural Product ID:	NPC51659
Common Name:	Isocyanatocyclohexane
IUPAC Name:	isocyanatocyclohexane
Synonyms:	Isocyanato-Cyclohexane
Molecular Formula:	C7H11NO
Standard InCHIKey:	KQWGXHWJMSMDJJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
Canonical SMILES:	O=C=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
NPO28985	Radix bupleuri	Species	Lymnaeidae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
Others	3
Potency	20

Activity Type	# Activity
Individual Protein	8
Others	15

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	100	%	2657066
NPT2	Others	Unspecified		Inhibition	=	96.5	%	2657066
NPT2	Others	Unspecified		Inhibition	=	12.1	%	2657066
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		89.1	nM	PubChem BioAssay data set
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency		28183.8	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		23710.1	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12222	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5506.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6872.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54593.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15386.5	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		1000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9708.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1937.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		34446.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61254.9	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 NPC51659 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	5997
0.1-0.2	21409
0.2-0.3	2631
0.3-0.4	702
0.4-0.5	129
0.5-0.6	18
0.6-0.7	2
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8125	Intermediate Similarity	NPC324539
0.6774	Remote Similarity	NPC8576
0.6129	Remote Similarity	NPC106203
0.5789	Remote Similarity	NPC251559
0.5758	Remote Similarity	NPC322649
0.5641	Remote Similarity	NPC150560

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC51659 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	6877
0.2-0.3	1584
0.3-0.4	446
0.4-0.5	63
0.5-0.6	6
0.6-0.7	5
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
0.6774	Remote Similarity	NPD9012	Phase 2
0.6774	Remote Similarity	NPD9013	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD9040	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD9039	Approved
0.6176	Remote Similarity	NPD9041	Approved

Structure

External Identifiers

PubChem CID	18502
ChEMBL	CHEMBL26886
ZINC

Physicochemical Properties

Molecular Weight:	125.08
ALogP:	-2.2373
MLogP:	2.01
XLogP:	3.448
# Rotatable Bonds:	1
Polar Surface Area:	29.43
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	9

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