IMPPAT Phytochemical information: 
Sotetsuflavone
Sotetsuflavone
Summary

SMILES: COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)oc(cc2=O)c1ccc(cc1)O
InChI: InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3
InChIKey: OIFVLHZEBAXHPM-UHFFFAOYSA-N
DeepSMILES: COcccO)ccc6cccccc6O))))ccc=O)cco6)cccc6O)))O))))))))))))occc6=O)))cccccc6))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12
Functional groups: cOC; c=O; cO; coc
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: Flavones
Synonymous chemical names:
sotetsuflavone, Sotetsuflavone, sotesuflavone
External chemical identifiers:
CID:CID_5494868; ChEMBL:CHEMBL450522; ZINC:ZINC000044351165; FDASRS:AL6OQW24CT; SureChEMBL:SCHEMBL4467051; MolPort-044-727-295
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sotetsuflavone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 552.49
Log P RDKit 5.44
Topological polar surface area (Å2) RDKit 170.8
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 10
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 30
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.03
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 6
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
Sotetsuflavone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 2
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.19
Sotetsuflavone
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -5.86
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 No
P-glycoprotein substrate SwissADME No