IMPPAT Phytochemical information: 
Wilfoside C1G
Wilfoside C1G
Summary

SMILES: CO[C@H]1C[C@@H](O[C@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C
InChI: InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61+,62-/m1/s1
InChIKey: SVKCWFDZGPCWRM-YFJFQJJDSA-N
DeepSMILES: CO[C@H]C[C@@H]O[C@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@H]C[C@@H]OC))[C@H][C@@H]O6)C))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C)))O[C@H][C@@H]OC))C[C@@H]O[C@@H]6C)))O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)/C=C/CC)C))C)))))[C@][C@]6O)CC[C@@]5O)C=O)C))))))C)))))O))))C6))C
Scaffold Graph/Node/Bond level: C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1
Scaffold Graph level: C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)C6)CC5)CC4)CC3)CC2)CC1
Functional groups: C/C(C)=C/C(=O)OC; CC(C)=O; CC=C(C)C; CO; COC; CO[C@@H](C)OC; C[C@@H](OC)OC; C[C@H](OC)OC
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: Pregnane steroids
Synonymous chemical names:
wilfoside c1g
External chemical identifiers:
CID:21725018; SureChEMBL:SCHEMBL16656571
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Wilfoside C1G
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1229.46
Log P RDKit 2.95
Topological polar surface area (Å2) RDKit 314.2
Number of hydrogen bond acceptors RDKit 24
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 62
Number of heavy atoms RDKit 86
Number of heteroatoms RDKit 24
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 29
Stereochemical complexity RDKit 0.47
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 56
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 20
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 3
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 8
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
Wilfoside C1G
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 0.0555