NPASS Natural Product

Natural Product: NPC102078

Natural Product ID:	NPC102078
Common Name:	2-Amino-4,7-Dioxo-1,8-Dihydropteridine-6-Carboxylic Acid
IUPAC Name:	2-amino-4,7-dioxo-1,8-dihydropteridine-6-carboxylic acid
Synonyms:
Molecular Formula:	C7H5N5O4
Standard InCHIKey:	WFICTSPBINOLJT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14)
Canonical SMILES:	OC(=O)c1nc2c(O)nc(=N)[nH]c2[nH]c1=O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18650	Carassius auratus	Species	Cyprinidae	Eukaryota	TCM_Taiwan*
NPO22051	Litsea verticillata	Species	Lauraceae	Eukaryota	TCMID*
NPO5178	Pelophylax nigromaculatus	Species	Ranidae	Eukaryota	TCMID*
NPO913	Pelophylax plancyi	Species	Ranidae	Eukaryota	TCMID*
NPO18650	Carassius auratus	Species	Cyprinidae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4186	Individual Protein	Dihydropteroate synthase	Bacillus anthracis	Inhibition	=	70	%	19899766
NPT4186	Individual Protein	Dihydropteroate synthase	Bacillus anthracis	IC50	=	269300	nM	19899766

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 NPC102078 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	630
0.1-0.2	25566
0.2-0.3	4141
0.3-0.4	513
0.4-0.5	35
0.5-0.6	2
0.6-0.7	2
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
0.6667	Remote Similarity	NPC323762
0.6351	Remote Similarity	NPC148178

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC102078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	5653
0.2-0.3	2801
0.3-0.4	496
0.4-0.5	67
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	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	229078
ChEMBL	CHEMBL567987
ZINC

Physicochemical Properties

Molecular Weight:	223.03
ALogP:	-1.6359
MLogP:	1.24
XLogP:	-0.275
# Rotatable Bonds:	3
Polar Surface Area:	147.23
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	16

Download Data

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Structure MOL file
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