IMPPAT Phytochemical information: 
Prosapogenol
Prosapogenol
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2[C@]3(C)CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@]4(C)CO)O)[C@@H]3CC([C@H]2O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C41H68O13/c1-36(2)16-21-20-8-9-25-38(4)12-11-26(45)39(5,19-43)24(38)10-13-41(25,7)40(20,6)15-14-37(21,3)33(32(36)50)54-34-30(49)31(22(44)18-51-34)53-35-29(48)28(47)27(46)23(17-42)52-35/h8,21-35,42-50H,9-19H2,1-7H3/t21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,37+,38-,39+,40+,41+/m0/s1
InChIKey: QFLRMMVPMLLFFR-DRTCTCRNSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O))O[C@H][C@]C)CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@]6C)CO)))O))))))))))))[C@@H]6CC[C@H]%10O))C)C)))))C)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2C3CCCC(OC4CC(OC5CCCCO5)CCO4)C3CCC2C2CCC3CCCCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCOC(OC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCC(CC3CCCC4C3CCC3C5CCC6CCCCC6C5CCC43)C2)CC1
Functional groups: CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:
prosapogenol
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Prosapogenol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 768.98
Log P RDKit 1.37
Topological polar surface area (Å2) RDKit 218.99
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 41
Number of heavy atoms RDKit 54
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 20
Stereochemical complexity RDKit 0.49
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Prosapogenol
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 0.1748