IMPPAT Phytochemical information: 
Kinobeon A

Kinobeon A
Summary

SMILES: COC1=C/C(=C/C=C/C=C/2\C=C(OC)C(=O)C(=C2)OC)/C=C(C1=O)OC
InChI: InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+
InChIKey: KQTQOJWCKLPTGL-AATRIKPKSA-N
DeepSMILES: COC=C/C=C/C=C/C=C\C=COC))C=O)C=C\6)OC)))))))))))/C=CC6=O))OC
Scaffold Graph/Node/Bond level: O=C1C=CC(=CC=CC=C2C=CC(=O)C=C2)C=C1
Scaffold Graph/Node level: OC1CCC(CCCCC2CCC(O)CC2)CC1
Scaffold Graph level: CC1CCC(CCCCC2CCC(C)CC2)CC1
Functional groups: COC1=CC(=C/C=C/C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
kinobeon a
External chemical identifiers:
CID:CID_10237057; ChEBI:CHEBI:175575; ZINC:ZINC000085990397
Chemical structure download


Kinobeon A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 356.37
Log P RDKit 2.68
Topological polar surface area (Å2) RDKit 71.06
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 26
Number of heteroatoms RDKit 6
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 4
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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


Kinobeon A
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 0.728675


Kinobeon A
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 -6.19
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No