IMPPAT Phytochemical information: 
Floribundone 1
Floribundone 1
Summary

SMILES: COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1c1c(OC)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O)O
InChI: InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
InChIKey: BJHQTGSKKZLDSE-UHFFFAOYSA-N
DeepSMILES: COcccC=O)cccC)ccc6C=O)c%10cc%14ccOC))cccc6C=O)cccC)ccc6C%10=O)))O)))))))))O))))))O)))))O
Scaffold Graph/Node/Bond level: O=C1c2ccccc2C(=O)c2cc(-c3cccc4c3C(=O)c3ccccc3C4=O)ccc21
Scaffold Graph/Node level: OC1C2CCCCC2C(O)C2CC(C3CCCC4C(O)C5CCCCC5C(O)C34)CCC12
Scaffold Graph level: CC1C2CCCCC2C(C)C2CC(C3CCCC4C(C)C5CCCCC5C(C)C34)CCC12
Functional groups: cOC; cC(=O)c; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Anthracenes
ClassyFire Subclass: Anthraquinones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Polycyclic aromatic polyketides
NP Classifier Class: Anthraquinones and anthrones
Synonymous chemical names:
floribundone 1, Floribundone 1
External chemical identifiers:
CID:CID_11757663; ZINC:ZINC000085763068; MolPort-039-141-991
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Floribundone 1
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 566.52
Log P RDKit 4.36
Topological polar surface area (Å2) RDKit 167.66
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 42
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 28
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.12
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
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
Floribundone 1
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
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 0.241553
Floribundone 1
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 -5.64
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 0
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