IMPPAT Phytochemical information: 
Kudzuisoflavone B
Kudzuisoflavone B
Summary

SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C1(C=CC(=O)CC1O2)c1coc2c(c1=O)ccc(c2)O
InChI: InChI=1S/C30H18O8/c31-16-2-4-19-25(10-16)36-13-21(28(19)34)15-1-6-24-22(9-15)30(8-7-18(33)12-27(30)38-24)23-14-37-26-11-17(32)3-5-20(26)29(23)35/h1-11,13-14,27,31-32H,12H2
InChIKey: WZJKASXTOXHOAC-UHFFFAOYSA-N
DeepSMILES: Occcccc6)occc6=O))cccccc6)CC=CC=O)CC6O9))))))ccoccc6=O))cccc6)O
Scaffold Graph/Node/Bond level: O=C1C=CC2(c3coc4ccccc4c3=O)c3cc(-c4coc5ccccc5c4=O)ccc3OC2C1
Scaffold Graph/Node level: OC1CCC2(C3COC4CCCCC4C3O)C(C1)OC1CCC(C3COC4CCCCC4C3O)CC12
Scaffold Graph level: CC1CCC2(C3CCC4CCCCC4C3C)C(C1)CC1CCC(C3CCC4CCCCC4C3C)CC12
Functional groups: cO; c=O; coc; CC=CC(=O)C; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflav-2-enes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
Synonymous chemical names:
kudzuisoflavone b
External chemical identifiers:
CID:CID_101916289
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kudzuisoflavone B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 506.47
Log P RDKit 4.55
Topological polar surface area (Å2) RDKit 127.18
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 27
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 3
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 5
Total number of rings RDKit 7
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 7
Kudzuisoflavone B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
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 0.36
Kudzuisoflavone B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -6.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No