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


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 properties
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
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000216117HMOX1826
ENSP00000219700HMOX2851
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.