NPASS Natural Product

Natural Product: NPC153556

Natural Product ID:	NPC153556
Common Name:	Allantoin
IUPAC Name:	(2,5-dioxoimidazolidin-4-yl)urea
Synonyms:	Allantoin
Molecular Formula:	C4H6N4O3
Standard InCHIKey:	POJWUDADGALRAB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
Canonical SMILES:	OC(=N)NC1N=C(N=C1O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO10330.21	Streptomyces coelicolor m145	Subspecies	Streptomycetaceae	Bacteria		StreptomeDB*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	Rhizomes	PMID[21353549]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota		TM-MC*
NPO14123	Achyranthes fauriei	Species	Amaranthaceae	Eukaryota		TM-MC*
NPO14814	Aristolochia contorta	Species	Aristolochiaceae	Eukaryota		TCM_Taiwan*
NPO15077	Achyranthes bidentata	Species	Amaranthaceae	Eukaryota		TM-MC*
NPO15810	Zea mays	Species	Poaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[18636793]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[21389975]

Showing 1 to 10 of 31 entries

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Biological Activity

Activity Type	# Activity
AC50	1
GI50	60
Others	4
Potency	18

Activity Type	# Activity
Cell Line	62
Individual Protein	8
Organism	1
Others	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	10123.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	11358.8	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

Showing 1 to 10 of 82 entries

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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 NPC153556 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	14833
0.1-0.2	14020
0.2-0.3	1471
0.3-0.4	451
0.4-0.5	84
0.5-0.6	27
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5849	Remote Similarity	NPC195448
0.64	Remote Similarity	NPC40511
0.8	Intermediate Similarity	NPC27836
1.0	High Similarity	NPC141953

Showing 1 to 4 of 4 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153556 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	859
0.1-0.2	6413
0.2-0.3	1316
0.3-0.4	430
0.4-0.5	115
0.5-0.6	24
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	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5636	Remote Similarity	NPD8583	Phase 2
0.5645	Remote Similarity	NPD1155	Discontinued
0.5763	Remote Similarity	NPD8864	Clinical (unspecified phase)
0.5849	Remote Similarity	NPD8793	Approved
0.5849	Remote Similarity	NPD8792	Approved

Showing 1 to 5 of 11 entries

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Structure

External Identifiers

PubChem CID	204
ChEMBL	CHEMBL593429
ZINC

Physicochemical Properties

Molecular Weight:	158.04
ALogP:	-0.2279
MLogP:	1.13
XLogP:	-0.469
# Rotatable Bonds:	5
Polar Surface Area:	121.29
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	1
# Heavy Atoms:	11

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