IMPPAT Phytochemical information: 
Broussoflavonol A
Broussoflavonol A
Summary

SMILES: COc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O
InChI: InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3
InChIKey: TZNGSVFGJAHTSV-UHFFFAOYSA-N
DeepSMILES: COccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccccc6)O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12
Functional groups: cO; cOC; coc; c=O; CC=C(C)C; cC=CC
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: Flavonols
Synonymous chemical names:
broussoflavonol a
External chemical identifiers:
CID:CID_21676157; ZINC:ZINC000013379919
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Broussoflavonol A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 450.49
Log P RDKit 5.28
Topological polar surface area (Å2) RDKit 109.36
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 7
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 19
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.27
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
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 4
Broussoflavonol A
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 0
Ghose rule RDKit Passed
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 0.37
Broussoflavonol A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.00
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 2
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