IMPPAT Phytochemical information: 
Linderoflavone B
Linderoflavone B
Summary

SMILES: COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc2c(c1)OCO2
InChI: InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3
InChIKey: LKUJKDQDJLCGCT-UHFFFAOYSA-N
DeepSMILES: COccOC))coccc=O)c6cc%10OC)))OC))))))cccccc6)OCO5
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCC3OCOC3C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCC3CCCC3C2)CC2CCCCC12
Functional groups: cOC; coc; c=O; c1cOCO1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
5,6,7,8-tetramethoxy-3',4'-methylenedioxyflavone(linderoflavone b), linderoflavone b, Linderoflavone B, Lucidin dimethyl ether, lucidin dimethyl ether
External chemical identifiers:
CID:CID_97151; ChEMBL:CHEMBL483213; ZINC:ZINC000001674701; FDASRS:LYH4AL5LI7
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Linderoflavone B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 386.36
Log P RDKit 3.22
Topological polar surface area (Å2) RDKit 85.59
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 8
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 5
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 5
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 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Linderoflavone B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
Linderoflavone B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.61
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No