IMPPAT Phytochemical information: 
2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
Summary

SMILES: COc1cc(O)c(c(c1)OC)C(=O)C=CC1C=CC(=C(C1)OC)OC
InChI: InChI=1S/C19H22O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-8,10-12,21H,9H2,1-4H3
InChIKey: IVTZGXGISGJYLH-UHFFFAOYSA-N
DeepSMILES: COcccO)ccc6)OC)))C=O)C=CCC=CC=CC6)OC)))OC
Scaffold Graph/Node/Bond level: O=C(C=CC1C=CC=CC1)c1ccccc1
Scaffold Graph/Node level: OC(CCC1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCC1CCCCC1)C1CCCCC1
Functional groups: cOC; cO; cC(=O)C=CC; COC1=C(OC)CCC=C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
2'-hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
External chemical identifiers:
CID:CID_129847722
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 346.38
Log P RDKit 3.23
Topological polar surface area (Å2) RDKit 74.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 13
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.32
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.603473
2'-Hydroxy-3,4,4',6'-tetramethoxy dihydrochalcone
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.08
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No