IMPPAT Phytochemical information: 
Quercitrin
Quercitrin
Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
InChI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
DeepSMILES: OcccO)ccc6)occc6=O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))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; cO[C@@H](C)OC; 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:
quercetrin, quercitrin (quercetin-3-o-rhamnoside), quercetin 3-rhamnoside, quercetin-3-rhamnoside, quercetin-3-o-rhamnoside, quercitroside, quercitrin
External chemical identifiers:
CID:CID_5280459; ChEMBL:CHEMBL82242; ChEBI:CHEBI:17558; ZINC:ZINC000004175638; FDASRS:2Y8906LC5P; SureChEMBL:SCHEMBL147092; MolPort-000-882-121
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Quercitrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 448.38
Log P RDKit 0.49
Topological polar surface area (Å2) RDKit 190.28
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 11
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 15
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 3
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
Quercitrin
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 0
Ghose filter RDKit Passed
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 0.275988
Quercitrin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -8.42
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 No
Quercitrin
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_000729ENSG00000179546HTR1D3352BindingDB
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000608ENSG00000115419GLS2744NPASS
TAR_EXP_000559ENSG00000185513L3MBTL126013NPASS
TAR_EXP_000456ENSG00000085662AKR1B1231ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000414ENSG00000170323FABP42167ChEMBL
TAR_EXP_001518ENSG00000103546SLC6A26530BindingDB
TAR_EXP_001520ENSG00000108576SLC6A46532BindingDB
TAR_EXP_000111ENSG00000164985PSIP111168BindingDB
TAR_EXP_001923ENSG00000066135KDM4A9682NPASS
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000385ENSG00000120915EPHX22053ChEMBL, NPASS
TAR_EXP_000239ENSG00000120907ADRA1A148BindingDB
TAR_EXP_000222ENSG00000112062MAPK141432BindingDB
TAR_EXP_000137ENSG00000184984CHRM51133BindingDB
TAR_EXP_000133ENSG00000133019CHRM31131BindingDB
TAR_EXP_000132ENSG00000137491SLCO2B111309ChEMBL
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000101ENSG00000102096PIM211040BindingDB, ChEMBL, NPASS
TAR_EXP_001678ENSG00000158125XDH7498BindingDB, ChEMBL, NPASS
TAR_EXP_001280ENSG00000198074AKR1B1057016ChEMBL
TAR_EXP_001003ENSG00000112038OPRM14988BindingDB
TAR_EXP_000738ENSG00000158748HTR63362BindingDB
TAR_EXP_000739ENSG00000148680HTR73363BindingDB
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_001306ENSG00000196396PTPN15770BindingDB, ChEMBL, NPASS
TAR_EXP_001238ENSG00000109339MAPK105602BindingDB
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL
TAR_EXP_001151ENSG00000170734POLH5429NPASS
TAR_EXP_001002ENSG00000082556OPRK14986BindingDB
TAR_EXP_000735ENSG00000166736HTR3A3359BindingDB
TAR_EXP_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_001013ENSG00000185624P4HB5034ChEMBL, NPASS