NPASS Natural Product

Natural Product: NPC284651

Natural Product ID:	NPC284651
Common Name:	Uridine-5'-Diphosphoglucuronic Acid
IUPAC Name:	(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms:	Uridine-5'-Diphosphoglucuronic Acid
Molecular Formula:	C15H22N2O18P2
Standard InCHIKey:	HDYANYHVCAPMJV-LXQIFKJMSA-N
Standard InCHI:	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
Canonical SMILES:	O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	PMID[11420884]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	PMID[19425150]
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria	PMID[21988831]

Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4712	Individual Protein	Purinergic receptor P2Y14	Homo sapiens	EC50	=	370	nM	17407275
NPT4712	Individual Protein	Purinergic receptor P2Y14	Homo sapiens	EC50	=	370	nM	19502066

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 NPC284651 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	97
0.1-0.2	2287
0.2-0.3	16109
0.3-0.4	10603
0.4-0.5	1650
0.5-0.6	106
0.6-0.7	24
0.7-0.8	11
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8684	High Similarity	NPC149843
0.8684	High Similarity	NPC155087
0.7632	Intermediate Similarity	NPC283698
0.7632	Intermediate Similarity	NPC73765
0.7544	Intermediate Similarity	NPC17892
0.7544	Intermediate Similarity	NPC36985
0.7438	Intermediate Similarity	NPC329277
0.7368	Intermediate Similarity	NPC322594
0.7368	Intermediate Similarity	NPC320249
0.7353	Intermediate Similarity	NPC318142
0.7281	Intermediate Similarity	NPC324390
0.7197	Intermediate Similarity	NPC325750
0.7034	Intermediate Similarity	NPC317639
0.693	Remote Similarity	NPC43246
0.693	Remote Similarity	NPC89051
0.6807	Remote Similarity	NPC324516
0.6807	Remote Similarity	NPC318166
0.6797	Remote Similarity	NPC316244
0.6667	Remote Similarity	NPC106780
0.6639	Remote Similarity	NPC327344
0.6504	Remote Similarity	NPC328779
0.6475	Remote Similarity	NPC315058
0.6471	Remote Similarity	NPC171116
0.6471	Remote Similarity	NPC315063
0.6423	Remote Similarity	NPC90240
0.6423	Remote Similarity	NPC120887
0.64	Remote Similarity	NPC328914
0.6341	Remote Similarity	NPC6166
0.6341	Remote Similarity	NPC226769
0.6341	Remote Similarity	NPC280946
0.6338	Remote Similarity	NPC313962
0.6303	Remote Similarity	NPC210456
0.6303	Remote Similarity	NPC163352
0.626	Remote Similarity	NPC329384
0.6134	Remote Similarity	NPC325723
0.605	Remote Similarity	NPC112842
0.605	Remote Similarity	NPC71339
0.5862	Remote Similarity	NPC329077
0.5827	Remote Similarity	NPC313813
0.5772	Remote Similarity	NPC190334
0.5772	Remote Similarity	NPC62927
0.5682	Remote Similarity	NPC188453
0.5682	Remote Similarity	NPC42320
0.568	Remote Similarity	NPC292345

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC284651 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	76
0.1-0.2	1129
0.2-0.3	5270
0.3-0.4	2223
0.4-0.5	312
0.5-0.6	113
0.6-0.7	34
0.7-0.8	4
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
0.7632	Intermediate Similarity	NPD9639	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD3129	Phase 3
0.7355	Intermediate Similarity	NPD3128	Phase 3
0.7009	Intermediate Similarity	NPD1686	Approved
0.6947	Remote Similarity	NPD7756	Clinical (unspecified phase)
0.693	Remote Similarity	NPD9580	Clinical (unspecified phase)
0.693	Remote Similarity	NPD9581	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3139	Phase 3
0.6846	Remote Similarity	NPD3138	Phase 3
0.6724	Remote Similarity	NPD241	Discontinued
0.6721	Remote Similarity	NPD5789	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD9557	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD7914	Suspended
0.64	Remote Similarity	NPD1454	Phase 3
0.64	Remote Similarity	NPD1455	Phase 3
0.6393	Remote Similarity	NPD1446	Phase 3
0.6393	Remote Similarity	NPD1447	Phase 3
0.6357	Remote Similarity	NPD1385	Discontinued
0.6299	Remote Similarity	NPD7651	Approved
0.6281	Remote Similarity	NPD9565	Discontinued
0.6279	Remote Similarity	NPD6946	Approved
0.625	Remote Similarity	NPD7139	Approved
0.625	Remote Similarity	NPD7140	Approved
0.625	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD9556	Approved
0.6198	Remote Similarity	NPD755	Phase 3
0.6154	Remote Similarity	NPD9561	Approved
0.6154	Remote Similarity	NPD9560	Approved
0.6142	Remote Similarity	NPD2255	Approved
0.6133	Remote Similarity	NPD7761	Suspended
0.6111	Remote Similarity	NPD502	Approved
0.6102	Remote Similarity	NPD9546	Phase 2
0.6068	Remote Similarity	NPD9558	Phase 3
0.605	Remote Similarity	NPD280	Approved
0.605	Remote Similarity	NPD9533	Phase 2
0.6033	Remote Similarity	NPD1760	Approved
0.6014	Remote Similarity	NPD6935	Phase 3
0.6014	Remote Similarity	NPD6936	Clinical (unspecified phase)
0.595	Remote Similarity	NPD240	Phase 3
0.595	Remote Similarity	NPD9562	Discovery
0.595	Remote Similarity	NPD170	Approved
0.5935	Remote Similarity	NPD841	Approved
0.5878	Remote Similarity	NPD1061	Clinical (unspecified phase)
0.5873	Remote Similarity	NPD501	Phase 1
0.584	Remote Similarity	NPD6943	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD9529	Phase 1
0.5833	Remote Similarity	NPD9559	Phase 1
0.5809	Remote Similarity	NPD1805	Phase 2
0.5809	Remote Similarity	NPD1804	Phase 2
0.5785	Remote Similarity	NPD239	Phase 2
0.5785	Remote Similarity	NPD238	Clinical (unspecified phase)
0.5781	Remote Similarity	NPD762	Discontinued
0.5772	Remote Similarity	NPD9603	Phase 3
0.5772	Remote Similarity	NPD9602	Phase 3
0.5772	Remote Similarity	NPD9604	Approved
0.5746	Remote Similarity	NPD1428	Phase 2
0.5735	Remote Similarity	NPD6941	Approved
0.5714	Remote Similarity	NPD251	Approved
0.5714	Remote Similarity	NPD2633	Phase 1
0.5714	Remote Similarity	NPD1407	Approved
0.5714	Remote Similarity	NPD4743	Phase 2
0.5692	Remote Similarity	NPD881	Approved
0.568	Remote Similarity	NPD618	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD7992	Clinical (unspecified phase)
0.5662	Remote Similarity	NPD6693	Phase 3
0.5634	Remote Similarity	NPD6918	Phase 1

Structure

CID284651 OpenBabel06191716092D 37 39 0 0 1 0 0 0 0 0999 V2000 -5.7105 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2983 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.0055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8970 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.0636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 0.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2928 1.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -0.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4903 -0.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 31 1 0 0 0 0 4 3 1 6 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 1 0 0 0 8 11 1 0 0 0 0 8 21 1 6 0 0 0 9 12 1 0 0 0 0 9 22 1 1 0 0 0 10 14 1 0 0 0 0 10 23 1 6 0 0 0 11 13 1 1 0 0 0 11 33 1 0 0 0 0 12 17 1 6 0 0 0 12 32 1 0 0 0 0 13 24 2 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 2 0 0 0 0 27 36 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 30 37 2 0 0 0 0 31 36 1 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	17473
ChEMBL	CHEMBL228057
ZINC

Physicochemical Properties

Molecular Weight:	580.03
ALogP:	-4.5643
MLogP:	0.69
XLogP:	-5.62
# Rotatable Bonds:	18
Polar Surface Area:	331.72
# H-Bond Aceptor:	20
# H-Bond Donor:	9
# Rings:	3
# Heavy Atoms:	37

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