IMPPAT Phytochemical information: 
Zygophyloside B
Zygophyloside B
Summary

SMILES: OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
InChIKey: QRVJUIRVDGCRAH-KZNIDIGNSA-N
DeepSMILES: OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@][C@H]C6=CC[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(OC1CCCCO1)C12CCC3CCCCC3C1=CCC1C3CCC(OC4CCCCO4)CC3CCC12
Scaffold Graph/Node level: OC(OC1CCCCO1)C12CCC3CCCCC3C1CCC1C3CCC(OC4CCCCO4)CC3CCC12
Scaffold Graph level: CC(CC1CCCCC1)C12CCC3CCCCC3C1CCC1C3CCC(CC4CCCCC4)CC3CCC12
Functional groups: CC(=O)O; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene glycosides
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Ursane and Taraxastane triterpenoids
Synonymous chemical names:
zygophyloside b
External chemical identifiers:
CID:44567011; ChEMBL:CHEMBL505504; ZINC:ZINC000169361284
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Zygophyloside B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 794.98
Log P RDKit 2.26
Topological polar surface area (Å2) RDKit 232.9
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 42
Number of heavy atoms RDKit 56
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 20
Stereochemical complexity RDKit 0.48
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 38
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 7
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
Zygophyloside B
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 0.1096