IMPPAT Phytochemical information: 
Delelatine
Delelatine
Summary

SMILES: CO[C@H]1C[C@@]23OCO[C@]43[C@@H](O)[C@H]3[C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC
InChI: InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1
InChIKey: RLBOHEVJVBXZQZ-FCXNFKKQSA-N
DeepSMILES: CO[C@H]C[C@]OCO[C@@]5[C@@H]O)[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)O)))))[C@@H]5NCC))C[C@]6C)CC[C@@H]8OC
Scaffold Graph/Node/Bond level: C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1
Scaffold Graph/Node level: C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1
Scaffold Graph level: C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1
Functional groups: COC; C1OCCO1; 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:
delelatine
External chemical identifiers:
CID:CID_101662590; ZINC:ZINC000255262572
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Delelatine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 435.56
Log P RDKit 1.01
Topological polar surface area (Å2) RDKit 80.62
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 31
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 0.54
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 1
Number of rotatable bonds RDKit 3
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
Delelatine
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 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.68
Delelatine
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 -8.59
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