IMPPAT Phytochemical information: 
Nodifloridin B
Nodifloridin B
Summary

SMILES: COc1c(O)c(C(=O)/C=C/C=C/C=C\C(=O)O)c(c(c1O)CCCCCC(=O)O)O
InChI: InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7-
InChIKey: CBVZKEVESCFLRS-UPLAUGARSA-N
DeepSMILES: COccO)cC=O)/C=C/C=C/C=C\C=O)O)))))))))ccc6O))CCCCCC=O)O))))))))O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cO; cC(=O)/C=C/C=C/C=C\C(=O)O; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Benzenetriols and derivatives
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Acyl phloroglucinols
Synonymous chemical names:
Nodifloridin B
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Nodifloridin B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 420.41
Log P RDKit 2.94
Topological polar surface area (Å2) RDKit 161.59
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 9
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 15
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.29
Number of rotatable bonds RDKit 12
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1
Nodifloridin B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.14806
Nodifloridin B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME 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 2
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