IMPPAT Phytochemical information: 
Miquelianin
Miquelianin
Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O
InChI: InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
InChIKey: DUBCCGAQYVUYEU-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)occc6=O))OCOCC=O)O))CCC6O))O))O)))))))cccccc6)O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: cO; coc; c=O; cOC(C)OC; CC(=O)O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:
quercetin-3-o-glucuronide
External chemical identifiers:
CID:CID_12004528; ChEMBL:CHEMBL1506682; SureChEMBL:SCHEMBL3733460
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Miquelianin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 478.36
Log P RDKit -0.45
Topological polar surface area (Å2) RDKit 227.58
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.24
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.24
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Miquelianin
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 1
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 0.22258
Miquelianin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.78
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
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
Miquelianin
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_000860ENSG00000152601MBNL14154NPASS
TAR_EXP_000853ENSG00000276155MAPT4137NPASS
TAR_EXP_000833ENSG00000160789LMNA4000NPASS
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_001151ENSG00000170734POLH5429ChEMBL, NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001300ENSG00000160801PTH1R5745NPASS
TAR_EXP_001676ENSG00000165392WRN7486NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682ChEMBL, NPASS
TAR_EXP_001150ENSG00000070501POLB5423ChEMBL, NPASS
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_000608ENSG00000115419GLS2744NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000519ENSG00000171298GAA2548ChEMBL, NPASS
TAR_EXP_000510ENSG00000163286ALPG251NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000507ENSG00000162551ALPL249NPASS
TAR_EXP_000506ENSG00000163295ALPI248ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237ChEMBL, NPASS