IMPPAT Phytochemical information: 
Osladin
Osladin
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3[C@@H](C2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
InChIKey: QZOALWMSYRBZSA-XSAMIUIESA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CCC5[C@@H]CCC[C@H][C@H]O6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))C)))))C))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12
Scaffold Graph/Node level: OC1CC2C3CCC(CC4CCCC(OC5CCCCO5)O4)C3CCC2C2CCC(OC3OCCCC3OC3CCCCO3)CC12
Scaffold Graph level: CC1CC2C3CCC(CC4CCCC(CC5CCCCC5)C4)C3CCC2C2CCC(CC3CCCCC3CC3CCCCC3)CC12
Functional groups: CC(C)=O; CO; CO[C@@H](C)OC; CO[C@@H](C)O[C@@H](C)OC; CO[C@H](C)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
Synonymous chemical names:
osladin
External chemical identifiers:
CID:441890; ChEBI:7800
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Osladin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 887.07
Log P RDKit 0.48
Topological polar surface area (Å2) RDKit 263.75
Number of hydrogen bond acceptors RDKit 17
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 45
Number of heavy atoms RDKit 62
Number of heteroatoms RDKit 17
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 27
Stereochemical complexity RDKit 0.6
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 44
Shape complexity RDKit 0.98
Number of rotatable bonds RDKit 9
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 4
Number of saturated rings RDKit 8
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
Osladin
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 0.1427