IMPPAT Phytochemical information: 
Delpheline

Delpheline
Summary

SMILES: COC1CC23OCOC43C(O)C3C5(C6CC1C(C26)OC)C4N(CC)CC3(C)CCC5OC
InChI: InChI=1S/C25H39NO6/c1-6-26-11-22(2)8-7-16(29-4)24-14-9-13-15(28-3)10-23(17(14)18(13)30-5)25(21(24)26,32-12-31-23)20(27)19(22)24/h13-21,27H,6-12H2,1-5H3
InChIKey: QZRLLIOCIZLBGL-UHFFFAOYSA-N
DeepSMILES: COCCCOCOC5CO)CCCCC%13CC%135)OC))))))C5NCC))CC6C)CCC8OC
Scaffold Graph/Node/Bond level: C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1
Scaffold Graph/Node level: C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1
Scaffold Graph level: C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1
Functional groups: COC; C1COCO1; CO; CN(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Terpenoid alkaloids
Synonymous chemical names:
Delpheline
Chemical structure download


Delpheline
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 449.59
Log P RDKit 1.66
Topological polar surface area (Å2) RDKit 69.62
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.52
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 25
Shape complexity RDKit 1
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 7
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7


Delpheline
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.7


Delpheline
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.30
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes