IMPPAT Phytochemical information: 
Uridine diphosphate glucuronic acid
Uridine diphosphate glucuronic acid
Summary

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(=O)[nH]c1=O
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
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
DeepSMILES: O[C@@H][C@@H]COP=O)OP=O)O[C@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))O)))O))))O[C@H][C@@H]5O))nccc=O)[nH]c6=O
Scaffold Graph/Node/Bond level: O=c1ccn(C2CCC(CO[PH](=O)O[PH](=O)OC3CCCCO3)O2)c(=O)[nH]1
Scaffold Graph/Node level: OC1CCN(C2CCC(COP(O)OP(O)OC3CCCCO3)O2)C(O)N1
Scaffold Graph level: CC(CCC1CCC(C2CCC(C)CC2C)C1)CC(C)CC1CCCCC1
Functional groups: CC(=O)O; CO; COC; COP(=O)(O)OP(=O)(O)O[C@H](C)OC; c=O; c[nH]c; cn(c)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Nucleosides, nucleotides, and analogues
ClassyFire Class: Pyrimidine nucleotides
ClassyFire Subclass: Pyrimidine nucleotide sugars
NP Classifier Biosynthetic pathway: Carbohydrates
NP Classifier Superclass: Aminosugars and aminoglycosides
NP Classifier Class: Aminosugars
Synonymous chemical names:
uridine diphosphate glucuronic acid
External chemical identifiers:
CID:17473; ChEMBL:CHEMBL228057; ChEBI:17200; ZINC:ZINC000008215691; FDASRS:04SZC4MEFQ
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Uridine diphosphate glucuronic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Uridine diphosphate glucuronic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.1239
Uridine diphosphate glucuronic acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -14.38
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Uridine diphosphate glucuronic acid
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000035307CHPF2908
ENSP00000052754DCN911
ENSP00000222115HAS1916
ENSP00000230053B3GAT2942
ENSP00000235345SLC35D1952
ENSP00000243776CHPF900
ENSP00000247138SLC35A2901
ENSP00000251566UGT2A3920
ENSP00000252575NCAN900
ENSP00000254190CHSY1912
ENSP00000254351SDC1900
ENSP00000261797NDST1907
ENSP00000264039GPC1900
ENSP00000265077VCAN900
ENSP00000265403UGT2B10907
ENSP00000265471B3GAT3983
ENSP00000274278UGT3A1909
ENSP00000282507UGT3A2912
ENSP00000292377GPC2900
ENSP00000302629CHSY3910
ENSP00000303174UGT1A6964
ENSP00000304440HAS3909
ENSP00000304811UGT2B7956
ENSP00000304845UGT1A1990
ENSP00000305221UGT2B4947
ENSP00000306991HAS2918
ENSP00000307046SDC2900
ENSP00000307875B3GAT1910
ENSP00000310657NDST2907
ENSP00000310891CSGALNACT1900
ENSP00000312506CSPG4900
ENSP00000319501UGDH994
ENSP00000320401UGT2B17924
ENSP00000327336BGN911
ENSP00000331210BCAN900
ENSP00000334276UGT2B28946
ENSP00000338703UGP2939
ENSP00000341045UGT2B15949
ENSP00000343838UGT1A10984
ENSP00000344468SDC3900
ENSP00000346768UGT1A9982
ENSP00000359864GPC4900
ENSP00000361818SDC4900
ENSP00000362508UGT1A4983
ENSP00000362513UGT1A5989
ENSP00000362525UGT1A7984
ENSP00000362549UGT1A8983
ENSP00000363590CSGALNACT2900
ENSP00000363827HSPG2900
ENSP00000366246GPC6900
ENSP00000366267GPC5900
ENSP00000367446EXT1908
ENSP00000368496B3GALT6909
ENSP00000368678AGRN900
ENSP00000373244CSPG5900
ENSP00000377836GPC3900
ENSP00000379032EXT2911
ENSP00000387019UXS1992
ENSP00000387683UGT2B11900
ENSP00000387888UGT2A2916
ENSP00000418532UGT1A3986
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.