IMPPAT Phytochemical information: 
Sulfuretin
Sulfuretin
Summary

SMILES: Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O
InChI: InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-
InChIKey: RGNXWPVNPFAADO-NSIKDUERSA-N
DeepSMILES: Occcccc6)O/C=C\cccccc6)O))O))))))/C5=O
Scaffold Graph/Node/Bond level: O=C1C(=Cc2ccccc2)Oc2ccccc21
Scaffold Graph/Node level: OC1C(CC2CCCCC2)OC2CCCCC21
Scaffold Graph level: CC1C(CC2CCCCC2)CC2CCCCC21
Functional groups: cO; c/C=C1\OccC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Aurone flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Aurones
Synonymous chemical names:
aurone sulfuretin, sulphuretin, sulfuretin
External chemical identifiers:
CID:CID_5281295; ChEMBL:CHEMBL490355; ChEBI:CHEBI:9355; ZINC:ZINC000000897736; FDASRS:M6410VY6MI; SureChEMBL:SCHEMBL634006; MolPort-001-742-479
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sulfuretin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 270.24
Log P RDKit 2.42
Topological polar surface area (Å2) RDKit 86.99
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
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 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Sulfuretin
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.546895
Sulfuretin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.15
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Sulfuretin
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_000783ENSG00000162434JAK13716ChEMBL, NPASS
TAR_EXP_000784ENSG00000096968JAK23717BindingDB, ChEMBL, NPASS
TAR_EXP_000785ENSG00000105639JAK33718BindingDB, ChEMBL, NPASS
TAR_EXP_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_000852ENSG00000069535MAOB4129ChEMBL, NPASS
TAR_EXP_000843ENSG00000284190MIR21406991ChEMBL
TAR_EXP_000845ENSG00000166949SMAD34088NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL, NPASS
TAR_EXP_000782ENSG00000113263ITK3702BindingDB, ChEMBL, NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_000755ENSG00000104365IKBKB3551ChEMBL, NPASS
TAR_EXP_000506ENSG00000163295ALPI248BindingDB, ChEMBL, NPASS
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000660ENSG00000082701GSK3B2932BindingDB, ChEMBL, NPASS
TAR_EXP_000650ENSG00000161800RACGAP129127ChEMBL, NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000608ENSG00000115419GLS2744ChEMBL, NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740NPASS
TAR_EXP_000519ENSG00000171298GAA2548ChEMBL, NPASS
TAR_EXP_000510ENSG00000163286ALPG251BindingDB, ChEMBL, NPASS
TAR_EXP_000507ENSG00000162551ALPL249BindingDB, ChEMBL, NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_000489ENSG00000035664DAPK223604BindingDB, ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_000860ENSG00000152601MBNL14154NPASS
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_001891ENSG00000164543STK17A9263BindingDB, ChEMBL, NPASS
TAR_EXP_001890ENSG00000081320STK17B9262ChEMBL, NPASS
TAR_EXP_001834ENSG00000176749CDK5R18851BindingDB, ChEMBL, NPASS
TAR_EXP_001728ENSG00000176208ATAD579915ChEMBL, NPASS
TAR_EXP_001676ENSG00000165392WRN7486NPASS
TAR_EXP_001598ENSG00000120156TEK7010BindingDB, ChEMBL, NPASS
TAR_EXP_001593ENSG00000010671BTK695BindingDB, ChEMBL, NPASS
TAR_EXP_001584ENSG00000165025SYK6850BindingDB, ChEMBL, NPASS
TAR_EXP_001574ENSG00000087586AURKA6790BindingDB, ChEMBL, NPASS
TAR_EXP_001557ENSG00000012048BRCA1672NPASS
TAR_EXP_001545ENSG00000130413STK3365975BindingDB
TAR_EXP_001480ENSG00000136573BLK640BindingDB, ChEMBL, NPASS
TAR_EXP_000864ENSG00000143384MCL14170BindingDB, ChEMBL, NPASS
TAR_EXP_001373ENSG00000239713APOBEC3G60489NPASS
TAR_EXP_001355ENSG00000171509RXFP159350NPASS
TAR_EXP_001344ENSG00000132341RAN5901NPASS
TAR_EXP_001300ENSG00000160801PTH1R5745NPASS
TAR_EXP_001240ENSG00000169032MAP2K15604ChEMBL, NPASS
TAR_EXP_001231ENSG00000102882MAPK35595ChEMBL, NPASS
TAR_EXP_001185ENSG00000198049AVPR1B553NPASS
TAR_EXP_001151ENSG00000170734POLH5429ChEMBL, NPASS
TAR_EXP_001145ENSG00000175535PNLIP5406ChEMBL
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_000983ENSG00000141458NPC14864NPASS
TAR_EXP_000884ENSG00000087245MMP24313NPASS
TAR_EXP_001360ENSG00000004700RECQL5965ChEMBL, NPASS
TAR_EXP_001931ENSG00000165304MELK9833ChEMBL, NPASS
TAR_EXP_000392ENSG00000157554ERG2078NPASS
TAR_EXP_000361ENSG00000128394APOBEC3F200316NPASS
TAR_EXP_000032ENSG00000164885CDK51020BindingDB, ChEMBL, NPASS
TAR_EXP_000031ENSG00000135446CDK41019BindingDB, ChEMBL, NPASS
TAR_EXP_000027ENSG00000123374CDK21017ChEMBL, NPASS
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000390ENSG00000142208AKT1207ChEMBL, NPASS
TAR_EXP_000038ENSG00000136807CDK91025BindingDB, ChEMBL, NPASS
TAR_EXP_000034ENSG00000105810CDK61021BindingDB, ChEMBL, NPASS
TAR_EXP_000035ENSG00000115233PSMD1410213ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919NPASS
TAR_EXP_000107ENSG00000149554CHEK11111ChEMBL, NPASS
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000173ENSG00000133105RXFP2122042NPASS
TAR_EXP_000285ENSG00000137869CYP19A11588ChEMBL, NPASS
TAR_EXP_000290ENSG00000196730DAPK11612BindingDB, ChEMBL, NPASS
TAR_EXP_000291ENSG00000167657DAPK31613BindingDB, ChEMBL, NPASS
TAR_EXP_000348ENSG00000146648EGFR1956ChEMBL, NPASS
TAR_EXP_000053ENSG00000079337RAPGEF310411NPASS