IMPPAT Phytochemical information: 
Asparanin C
Asparanin C
Summary

SMILES: CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2)(C)CCC(C3)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)OC1OCC(C(C1O)O)O)C
InChI: InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-37(52)34(49)38(59-40-35(50)32(47)27(45)17-53-40)29(58-41)18-54-39-36(51)33(48)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3
InChIKey: QLZSPAKBIBSDEQ-UHFFFAOYSA-N
DeepSMILES: CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10)))C)CCCC6)OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))))))))))C
Scaffold Graph/Node/Bond level: C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1
Scaffold Graph/Node level: C1CCC(OCC2OC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)CCC2OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CCC2CC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CCC2CC2CCCCC2)CC1
Functional groups: COC(C)(C)OC; COC(C)OC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Spirostane steroids
Synonymous chemical names:
asparanin c
External chemical identifiers:
CID:CID_158604
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Asparanin C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 857.04
Log P RDKit 0.93
Topological polar surface area (Å2) RDKit 235.68
Number of hydrogen bond acceptors RDKit 16
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 44
Number of heavy atoms RDKit 60
Number of heteroatoms RDKit 16
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 26
Stereochemical complexity RDKit 0.59
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 44
Shape complexity RDKit 1
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 9
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 9
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Asparanin C
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.166481
Asparanin C
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.31
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