NPASS Natural Product

Natural Product: NPC212436

Natural Product ID:	NPC212436
Common Name:	Cytosine
IUPAC Name:	6-amino-1H-pyrimidin-2-one
Synonyms:
Molecular Formula:	C4H5N3O
Standard InCHIKey:	OPTASPLRGRRNAP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Canonical SMILES:	Oc1nccc(=N)[nH]1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO27451	Ophiocordyceps sinensis	Species	Ophiocordycipitaceae	Eukaryota		TM-MC*
NPO2438	Euryale ferox	Species	Nymphaeaceae	Eukaryota		TM-MC*
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota		TM-MC*
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota		TM-MC*
NPO22309	Gastrodia elata	Species	Orchidaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[20669995]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[7877593]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[24023812]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO21658	Saccharomyces cerevisiae	Species	Saccharomycetaceae	Eukaryota		PMID[24678285]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria		PMID[21988831]
NPO17902	Bolbostemae paniculati bulbus	NA	NA	NA		TCMSP*

Biological Activity

Activity Type	# Activity
AC50	1
Others	2
Potency	3

Activity Type	# Activity
Individual Protein	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		AC50	>	420000	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1778.3	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2174.1	nM	PubChem BioAssay data set
NPT5221	Individual Protein	Deoxycytidine kinase	Rattus norvegicus	IC	=	1.00E-05	nM	189030
NPT5221	Individual Protein	Deoxycytidine kinase	Rattus norvegicus	Ratio	=	1		189030

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 NPC212436 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	5885
0.1-0.2	21777
0.2-0.3	2767
0.3-0.4	381
0.4-0.5	61
0.5-0.6	15
0.6-0.7	2
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
0.7547	Intermediate Similarity	NPC230087
0.6111	Remote Similarity	NPC469972
0.6038	Remote Similarity	NPC57565

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC212436 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	5538
0.2-0.3	2928
0.3-0.4	375
0.4-0.5	79
0.5-0.6	33
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD8570	Approved
0.6349	Remote Similarity	NPD9642	Approved
0.6143	Remote Similarity	NPD9586	Phase 2
0.6111	Remote Similarity	NPD9370	Approved
0.6038	Remote Similarity	NPD8841	Approved
0.597	Remote Similarity	NPD9643	Approved
0.5946	Remote Similarity	NPD9372	Phase 2
0.5926	Remote Similarity	NPD8844	Approved
0.5926	Remote Similarity	NPD8843	Phase 3
0.5867	Remote Similarity	NPD9403	Discontinued
0.5867	Remote Similarity	NPD9427	Approved
0.5867	Remote Similarity	NPD9369	Clinical (unspecified phase)
0.5821	Remote Similarity	NPD1098	Approved
0.5821	Remote Similarity	NPD1097	Approved
0.5714	Remote Similarity	NPD9600	Approved

Structure

External Identifiers

PubChem CID	597
ChEMBL	CHEMBL15913
ZINC

Physicochemical Properties

Molecular Weight:	111.04
ALogP:	-0.7548
MLogP:	1.46
XLogP:	0.163
# Rotatable Bonds:	1
Polar Surface Area:	68.47
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	8

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