IMPPAT Phytochemical information: 
Julifloricine
Julifloricine
Summary

SMILES: OC1CCC(NC1C)CCCCCCCCCCC1=CC(C2N(C1)CCC2)CCCCCCCCCCC1CCC(C(N1)C)O
InChI: InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3
InChIKey: JOTBJXJGDRSICD-UHFFFAOYSA-N
DeepSMILES: OCCCCNC6C)))CCCCCCCCCCC=CCCNC6)CCC5)))))CCCCCCCCCCCCCCCN6)C))O
Scaffold Graph/Node/Bond level: C1=C(CCCCCCCCCCC2CCCCN2)CN2CCCC2C1CCCCCCCCCCC1CCCCN1
Scaffold Graph/Node level: C(CCCCCC1CCCCN1)CCCCC1CC(CCCCCCCCCCC2CCCCN2)C2CCCN2C1
Scaffold Graph level: C(CCCCCC1CC(CCCCCCCCCCC2CCCCC2)C2CCCC2C1)CCCCC1CCCCC1
Functional groups: CO; CNC; CC=C(C)C; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Indolizidine alkaloids|Piperidine alkaloids
Synonymous chemical names:
Juliflorine, Juliprosopine, juliflorine, julifloricine, Julifloricine
External chemical identifiers:
CID:CID_128344
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Julifloricine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 630.06
Log P RDKit 8.81
Topological polar surface area (Å2) RDKit 67.76
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 3
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 38
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 22
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Julifloricine
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 0.071193
Julifloricine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -2.79
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 Yes
P-glycoprotein substrate SwissADME No