IMPPAT Phytochemical information: 
Curculigosaponin L
Curculigosaponin L
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CC[C@@H](C(C)C)O)C)O)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/C42H72O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-37,43-51H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1
InChIKey: XCQTZRJJIAWUAR-SIRZULHNSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H]C6C)C))CC[C@@H][C@@]6C7)[C@H]O)C[C@][C@@]6C)C[C@@H][C@@H]5[C@@H]CC[C@@H]CC)C))O))))C)))O))))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: C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCC34CC35CCC3CCCC3C5CCC4C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCC34CC35CCC3CCCC3C5CCC4C2)CC1
Functional groups: 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: Steroids and steroid derivatives
ClassyFire Subclass: Steroidal glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cycloartane triterpenoids
Synonymous chemical names:
curculigo saponin l
External chemical identifiers:
CID:101630439
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Curculigosaponin L
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 785.03
Log P RDKit 1.84
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 42
Number of heavy atoms RDKit 55
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 22
Stereochemical complexity RDKit 0.52
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 42
Shape complexity RDKit 1
Number of rotatable bonds RDKit 10
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 5
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 7
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Curculigosaponin L
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 0.1448