IMPPAT Phytochemical information: 
(-)-Kuwanon K
(-)-Kuwanon K
Summary

SMILES: CC(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)C
InChI: InChI=1S/C40H36O11/c1-18(2)4-7-25-39(50)36-32(47)16-22(43)17-33(36)51-40(25)26-10-11-29(44)35(38(26)49)28-13-19(3)12-27(23-8-5-20(41)14-30(23)45)34(28)37(48)24-9-6-21(42)15-31(24)46/h4-6,8-11,13-17,27-28,34,41-47,49H,7,12H2,1-3H3/t27-,28-,34-/m0/s1
InChIKey: FEAIYAOTVUYWQZ-AIQWNVMPSA-N
DeepSMILES: CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))))C
Scaffold Graph/Node/Bond level: O=C(c1ccccc1)C1C(c2cccc(-c3cc(=O)c4ccccc4o3)c2)C=CCC1c1ccccc1
Scaffold Graph/Node level: OC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)C2)CC2CCCCC12
Functional groups: cC(C)=O; CC=C(C)C; coc; cO; c=O; CC(=CC)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones|Flavones
Synonymous chemical names:
kuwanon k
External chemical identifiers:
CID:CID_5491771
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(-)-Kuwanon K
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 692.72
Log P RDKit 7.33
Topological polar surface area (Å2) RDKit 209.12
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 51
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 32
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.2
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 4
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 5
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
(-)-Kuwanon K
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 4
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.062521
(-)-Kuwanon K
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.34
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No