Natural Product: NPC17892

Natural Product ID:  NPC17892
Common Name:   Ump
IUPAC Name:   [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Synonyms:   UMP; Uridine-5'-Monophosphate
Molecular Formula:   C9H13N2O9P
Standard InCHIKey:  DJJCXFVJDGTHFX-XVFCMESISA-N
Standard InCHI:  InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Canonical SMILES:  O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)O)COP(=O)(O)O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva DOI[10.1007/s11306-012-0464-y]
NPO1797 Homo sapiens Species Hominidae Eukaryota blood PMID[7877593]
NPO20338 Mus musculus Species Muridae Eukaryota PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]
NPO27451 Ophiocordyceps sinensis Species Ophiocordycipitaceae Eukaryota TM-MC*
NPO17823 Lycium chinense Species Solanaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 37685.8 nM PubChem BioAssay data set
NPT1393 Individual Protein Orotidine phosphate decarboxylase Plasmodium falciparum Ki = 210000 nM 22991951
NPT1394 Individual Protein Uridine 5'-monophosphate synthase Homo sapiens Ki = 220000 nM 22991951
NPT1395 Individual Protein Orotidine 5'-phosphate decarboxylase Methanobacterium thermoautotrophicum Ki = 330000 nM 22991951
NPT2 Others Unspecified Ki = 4000000 nM 23122937
NPT2 Others Unspecified Potency 29092.9 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 NPC17892 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC36985
0.9885 High Similarity NPC283698
0.9885 High Similarity NPC73765
0.9651 High Similarity NPC324390
0.954 High Similarity NPC322594
0.954 High Similarity NPC320249
0.9186 High Similarity NPC43246
0.9186 High Similarity NPC89051
0.9011 High Similarity NPC317639
0.8866 High Similarity NPC329277
0.8837 High Similarity NPC106780
0.8687 High Similarity NPC149843
0.8687 High Similarity NPC155087
0.8681 High Similarity NPC327344
0.8495 Intermediate Similarity NPC324516
0.8495 Intermediate Similarity NPC318166
0.8462 Intermediate Similarity NPC315063
0.8242 Intermediate Similarity NPC210456
0.8242 Intermediate Similarity NPC163352
0.8211 Intermediate Similarity NPC226769
0.8211 Intermediate Similarity NPC280946
0.8211 Intermediate Similarity NPC6166
0.8125 Intermediate Similarity NPC120887
0.8041 Intermediate Similarity NPC328779
0.7938 Intermediate Similarity NPC90240
0.7912 Intermediate Similarity NPC71339
0.7912 Intermediate Similarity NPC112842
0.7879 Intermediate Similarity NPC328914
0.7826 Intermediate Similarity NPC325723
0.7732 Intermediate Similarity NPC329384
0.7727 Intermediate Similarity NPC329077
0.7544 Intermediate Similarity NPC284651
0.75 Intermediate Similarity NPC171116
0.7474 Intermediate Similarity NPC190334
0.7474 Intermediate Similarity NPC62927
0.7158 Intermediate Similarity NPC229249
0.7065 Intermediate Similarity NPC325902
0.67 Remote Similarity NPC328806
0.6612 Remote Similarity NPC315058
0.6598 Remote Similarity NPC319753
0.6452 Remote Similarity NPC315806
0.6452 Remote Similarity NPC313962
0.6311 Remote Similarity NPC109188
0.6293 Remote Similarity NPC478024
0.6179 Remote Similarity NPC325750
0.6124 Remote Similarity NPC318142
0.5738 Remote Similarity NPC313813
0.5657 Remote Similarity NPC470782
0.5612 Remote Similarity NPC126186

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC17892 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9885 High Similarity NPD9639 Clinical (unspecified phase)
0.9186 High Similarity NPD9581 Clinical (unspecified phase)
0.9186 High Similarity NPD9580 Clinical (unspecified phase)
0.8866 High Similarity NPD3129 Phase 3
0.8763 High Similarity NPD3128 Phase 3
0.8636 High Similarity NPD9557 Clinical (unspecified phase)
0.8191 Intermediate Similarity NPD1686 Approved
0.8182 Intermediate Similarity NPD9556 Approved
0.8172 Intermediate Similarity NPD9565 Discontinued
0.8144 Intermediate Similarity NPD5789 Clinical (unspecified phase)
0.8113 Intermediate Similarity NPD3139 Phase 3
0.809 Intermediate Similarity NPD9560 Approved
0.809 Intermediate Similarity NPD9561 Approved
0.8065 Intermediate Similarity NPD755 Phase 3
0.8019 Intermediate Similarity NPD3138 Phase 3
0.8 Intermediate Similarity NPD9546 Phase 2
0.7978 Intermediate Similarity NPD9558 Phase 3
0.7912 Intermediate Similarity NPD9533 Phase 2
0.7912 Intermediate Similarity NPD280 Approved
0.7879 Intermediate Similarity NPD1455 Phase 3
0.7879 Intermediate Similarity NPD1454 Phase 3
0.7857 Intermediate Similarity NPD502 Approved
0.7849 Intermediate Similarity NPD241 Discontinued
0.7742 Intermediate Similarity NPD9562 Discovery
0.7742 Intermediate Similarity NPD170 Approved
0.7742 Intermediate Similarity NPD240 Phase 3
0.7664 Intermediate Similarity NPD7914 Suspended
0.7609 Intermediate Similarity NPD9529 Phase 1
0.7609 Intermediate Similarity NPD9559 Phase 1
0.7551 Intermediate Similarity NPD501 Phase 1
0.7527 Intermediate Similarity NPD239 Phase 2
0.7527 Intermediate Similarity NPD238 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD841 Approved
0.75 Intermediate Similarity NPD6946 Approved
0.7474 Intermediate Similarity NPD9602 Phase 3
0.7474 Intermediate Similarity NPD9603 Phase 3
0.7474 Intermediate Similarity NPD9604 Approved
0.74 Intermediate Similarity NPD762 Discontinued
0.7347 Intermediate Similarity NPD251 Approved
0.7308 Intermediate Similarity NPD1061 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD6943 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD9585 Discontinued
0.7158 Intermediate Similarity NPD9601 Approved
0.7113 Intermediate Similarity NPD1760 Approved
0.7019 Intermediate Similarity NPD223 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD7756 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1385 Discontinued
0.6893 Remote Similarity NPD514 Clinical (unspecified phase)
0.6887 Remote Similarity NPD7651 Approved
0.6869 Remote Similarity NPD9554 Approved
0.6869 Remote Similarity NPD9553 Approved
0.6869 Remote Similarity NPD301 Discontinued
0.6842 Remote Similarity NPD9600 Approved
0.6765 Remote Similarity NPD279 Clinical (unspecified phase)
0.6733 Remote Similarity NPD267 Discontinued
0.6719 Remote Similarity NPD7761 Suspended
0.6701 Remote Similarity NPD9572 Clinical (unspecified phase)
0.6638 Remote Similarity NPD7992 Clinical (unspecified phase)
0.6604 Remote Similarity NPD192 Phase 2
0.6598 Remote Similarity NPD9573 Phase 2
0.6569 Remote Similarity NPD500 Discontinued
0.6538 Remote Similarity NPD215 Discontinued
0.6452 Remote Similarity NPD9653 Clinical (unspecified phase)
0.64 Remote Similarity NPD9555 Phase 2
0.6392 Remote Similarity NPD9429 Discontinued
0.6364 Remote Similarity NPD9503 Approved
0.6364 Remote Similarity NPD9504 Approved
0.6321 Remote Similarity NPD6948 Phase 3
0.6316 Remote Similarity NPD9407 Approved
0.6311 Remote Similarity NPD1331 Approved
0.6306 Remote Similarity NPD2633 Phase 1
0.6306 Remote Similarity NPD4743 Phase 2
0.6289 Remote Similarity NPD9427 Approved
0.6261 Remote Similarity NPD1805 Phase 2
0.6261 Remote Similarity NPD1804 Phase 2
0.6195 Remote Similarity NPD1428 Phase 2
0.6174 Remote Similarity NPD284 Phase 1
0.61 Remote Similarity NPD2691 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6693 Phase 3
0.6 Remote Similarity NPD3121 Phase 2
0.6 Remote Similarity NPD9405 Approved
0.598 Remote Similarity NPD205 Approved
0.596 Remote Similarity NPD9403 Discontinued
0.595 Remote Similarity NPD6935 Phase 3
0.595 Remote Similarity NPD6936 Clinical (unspecified phase)
0.5946 Remote Similarity NPD765 Discontinued
0.5888 Remote Similarity NPD285 Discontinued
0.5789 Remote Similarity NPD244 Clinical (unspecified phase)
0.578 Remote Similarity NPD1706 Clinical (unspecified phase)
0.5607 Remote Similarity NPD723 Phase 2

Structure

External Identifiers

PubChem CID   6030
ChEMBL   CHEMBL214393
ZINC  

Physicochemical Properties

Molecular Weight:  324.04
ALogP:  -2.4823
MLogP:  1.13
XLogP:  -3.44
# Rotatable Bonds:  9
Polar Surface Area:  179.16
# H-Bond Aceptor:  11
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  21

Download Data

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