IMPPAT Phytochemical information: 
Kolaflavanone
Kolaflavanone
Summary

SMILES: COc1ccc(cc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc(c2[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
InChI: InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1
InChIKey: GJWXCPDVDRIBKP-CNTBMXMRSA-N
DeepSMILES: COcccccc6O)))[C@H]OccC=O)[C@@H]6O)))cO)ccc6[C@@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))O))))))))O
Scaffold Graph/Node/Bond level: O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1
Scaffold Graph level: CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1
Functional groups: cOC; cO; cC(=O)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Biflavonoids and polyflavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Dihydroflavonols
Synonymous chemical names:
kolaflavanone
External chemical identifiers:
CID:CID_155169; ChEBI:CHEBI:28521; ZINC:ZINC000004098327; FDASRS:VY4E467596; SureChEMBL:SCHEMBL4742819
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kolaflavanone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 588.52
Log P RDKit 3.71
Topological polar surface area (Å2) RDKit 203.44
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 43
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.13
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 26
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.16
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 6
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 6
Kolaflavanone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.182346
Kolaflavanone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.07
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 No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Kolaflavanone
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000221130GSR700
ENSP00000241052CAT783
ENSP00000283916TMPRSS11D786
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.