IMPPAT Phytochemical information: 
Kanzonol U

Kanzonol U
Summary

SMILES: Oc1ccc2c(c1)oc(c2)c1ccc(c2c1OC(C)(C)C=C2)O
InChI: InChI=1S/C19H16O4/c1-19(2)8-7-13-15(21)6-5-14(18(13)23-19)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3
InChIKey: SJIZTMNAKZAOTA-UHFFFAOYSA-N
DeepSMILES: Occcccc6)occ5)cccccc6OCC)C)C=C6))))))O
Scaffold Graph/Node/Bond level: C1=Cc2cccc(-c3cc4ccccc4o3)c2OC1
Scaffold Graph/Node level: C1CCC2OC(C3CCCC4CCCOC43)CC2C1
Scaffold Graph level: C1CCC2CC(C3CCCC4CCCCC43)CC2C1
Functional groups: cO; coc; cOC; cC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: 2-arylbenzofuran flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: 2-arylbenzofurans
Synonymous chemical names:
kanzonol u
External chemical identifiers:
CID:CID_10542808; ChEMBL:CHEMBL233147; ChEBI:CHEBI:174941; FDASRS:362X110XMT
Chemical structure download


Kanzonol U
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 308.33
Log P RDKit 4.7
Topological polar surface area (Å2) RDKit 62.83
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 4
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 16
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.16
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 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


Kanzonol U
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.68


Kanzonol U
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.20
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes