IMPPAT Phytochemical information: 
N-Acetyldelectine
N-Acetyldelectine
Summary

SMILES: CO[C@@H]1C2(O)C3C4([C@H]1[C@](CCC4OC)(COC(=O)c1ccccc1NC(=O)C)CN3CC)[C@@H]1[C@H]3[C@]2(O)C[C@H](OC)[C@@H]([C@@H]3O)C1
InChI: InChI=1S/C33H46N2O9/c1-6-35-15-30(16-44-28(38)18-9-7-8-10-21(18)34-17(2)36)12-11-23(42-4)32-20-13-19-22(41-3)14-31(39,24(20)25(19)37)33(40,29(32)35)27(43-5)26(30)32/h7-10,19-20,22-27,29,37,39-40H,6,11-16H2,1-5H3,(H,34,36)/t19-,20-,22-,23?,24+,25-,26+,27-,29?,30-,31+,32?,33?/m0/s1
InChIKey: GVZZOVYQNAEUTQ-OGTXEACFSA-N
DeepSMILES: CO[C@@H]CO)CC[C@H]5[C@]CCC6OC)))))COC=O)cccccc6NC=O)C))))))))))))CN6CC))))))[C@@H][C@H][C@]6O)C[C@H]OC))[C@@H][C@@H]6O))C7
Scaffold Graph/Node/Bond level: O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1
Scaffold Graph/Node level: OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1
Scaffold Graph level: CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1
Functional groups: COC; CO; cC(=O)OC; cNC(C)=O; 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:
14-deacetylajadine, 14-deacetyl-ajadine
External chemical identifiers:
CID:CID_182379
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
N-Acetyldelectine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 614.74
Log P RDKit 1.44
Topological polar surface area (Å2) RDKit 147.02
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.39
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 25
Shape complexity RDKit 0.76
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 5
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
N-Acetyldelectine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.32
N-Acetyldelectine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME
Solubility class [ESOL] SwissADME
Solubility class [Silicos-IT] SwissADME
Blood Brain Barrier permeation SwissADME
Gastrointestinal absorption SwissADME
Log Kp (Skin permeation, cm/s) SwissADME
Number of PAINS structural alerts SwissADME
Number of Brenk structural alerts SwissADME
CYP1A2 inhibitor SwissADME
CYP2C19 inhibitor SwissADME
CYP2C9 inhibitor SwissADME
CYP2D6 inhibitor SwissADME
CYP3A4 inhibitor SwissADME
P-glycoprotein substrate SwissADME