IMPPAT Phytochemical information: 
Diepomuricanin
Diepomuricanin
Summary

SMILES: CCCCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1=C[C@@H](OC1=O)C
InChI: InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32-,33-,34+/m0/s1
InChIKey: MYTQYFDNFPLMAI-UTJJKTFZSA-N
DeepSMILES: CCCCCCCCCCCC[C@H]O[C@H]3CC[C@H]O[C@H]3CCCCCCCCCCCCC=C[C@@H]OC5=O)))C
Scaffold Graph/Node/Bond level: O=C1OCC=C1CCCCCCCCCCCCC1OC1CCC1CO1
Scaffold Graph/Node level: OC1OCCC1CCCCCCCCCCCCC1OC1CCC1CO1
Scaffold Graph level: CC1CCCC1CCCCCCCCCCCCC1CC1CCC1CC1
Functional groups: CC1=CCOC1=O; C[C@@H]1O[C@@H]1C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Linear polyketides
NP Classifier Class: Acetogenins
Synonymous chemical names:
diepomuricanin
External chemical identifiers:
CID:CID_11103574; ZINC:ZINC000085701982
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Diepomuricanin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 546.88
Log P RDKit 10.17
Topological polar surface area (Å2) RDKit 51.36
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 39
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 32
Shape complexity RDKit 0.91
Number of rotatable bonds RDKit 27
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Diepomuricanin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.0583983
Diepomuricanin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -0.52
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes