IMPPAT Phytochemical information: 
Conckurchine
Conckurchine
Summary

SMILES: N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C
InChI: InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKey: ALQAUMHHCJMVID-LQOGWUMHSA-N
DeepSMILES: N[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]N=C8))C)))))))))))))C6))C
Scaffold Graph/Node/Bond level: C1=NCC2CCC3C4CC=C5CCCCC5C4CCC123
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13
Functional groups: CN; CC=C(C)C; CC=NC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrrolines
NP Classifier Biosynthetic pathway: Alkaloids|Terpenoids
NP Classifier Superclass: Steroids|Pseudoalkaloids
NP Classifier Class: Pregnane steroids|Steroidal alkaloids
Synonymous chemical names:
trimethylconkurchine (irehline), conkurchine
External chemical identifiers:
CID:CID_76330309; ChEMBL:CHEMBL2262637; ZINC:ZINC000118921501
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Conckurchine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 312.5
Log P RDKit 4.35
Topological polar surface area (Å2) RDKit 38.38
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 23
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.38
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Conckurchine
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.66
Conckurchine
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.15
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