IMPPAT Phytochemical information: 
Kuwanon L
Kuwanon L
Summary

SMILES: Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
InChI: InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
DeepSMILES: Occcccc6)O))[C@@H]CC=C[C@@H][C@H]6C=O)cccccc6O)))O)))))))ccO)cccc6O))[C@@H]CC=O)ccO6)cccc6O)))O)))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CC(c2cccc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)c2)Oc2ccccc21
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: cO; cC(=O)C; cOC; CC(C)=CC; cC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
Synonymous chemical names:
kuwanon l, Kuwanon L
External chemical identifiers:
CID:CID_184877; ChEMBL:CHEMBL377937
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kuwanon L
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 626.61
Log P RDKit 5.75
Topological polar surface area (Å2) RDKit 205.21
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 46
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 28
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.2
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
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
Kuwanon L
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 0.0988074
Kuwanon L
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 -6.51
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