IMPPAT Phytochemical information: 
Thevetioside F
Thevetioside F
Summary

SMILES: CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@]3([C@]2(O)CC[C@@H](C3=C)C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI: InChI=1S/C43H66O18/c1-18-23(20-12-28(45)55-16-20)9-11-43(53)24-7-6-21-13-22(8-10-41(21,3)25(24)14-42(18,43)4)58-40-35(52)37(54-5)36(19(2)57-40)61-39-34(51)32(49)30(47)27(60-39)17-56-38-33(50)31(48)29(46)26(15-44)59-38/h12,19,21-27,29-40,44,46-53H,1,6-11,13-17H2,2-5H3/t19-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-/m0/s1
InChIKey: ZPOOCUOWVNBUQV-MWLZASPQSA-N
DeepSMILES: CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C
Scaffold Graph/Node/Bond level: C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC21
Scaffold Graph/Node level: CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC12
Scaffold Graph level: CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CC5CCC43)C2C)C1
Functional groups: C=C(C)C; CC1=CC(=O)OC1; CO; COC; CO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cardenolides
Synonymous chemical names:
thevetioside f
External chemical identifiers:
CID:101632329
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Thevetioside F
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 870.98
Log P RDKit -1.08
Topological polar surface area (Å2) RDKit 272.98
Number of hydrogen bond acceptors RDKit 18
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 43
Number of heavy atoms RDKit 61
Number of heteroatoms RDKit 18
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 23
Stereochemical complexity RDKit 0.53
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 38
Shape complexity RDKit 0.88
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 8
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 8
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 7
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
Thevetioside F
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 4
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 0.0718