IMPPAT Phytochemical information: 
Dregeoside Da1
Dregeoside Da1
Summary

SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
InChI: InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1
InChIKey: ITPJPPQJMRCTTO-MZBHQFIOSA-N
DeepSMILES: CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1
Scaffold Graph level: C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)CC3)CC2)CC1
Functional groups: CC=C(C)C; CO; COC; CO[C@@H](C)OC; C[C@H](OC)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
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
dregeoside da1
External chemical identifiers:
CID:102004552; ZINC:ZINC000261493077; MolPort-039-141-966
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dregeoside Da1
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 815.01
Log P RDKit 1.94
Topological polar surface area (Å2) RDKit 204.45
Number of hydrogen bond acceptors RDKit 15
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 42
Number of heavy atoms RDKit 57
Number of heteroatoms RDKit 15
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 23
Stereochemical complexity RDKit 0.55
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 40
Shape complexity RDKit 0.95
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 3
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 3
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 6
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Dregeoside Da1
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 0.1746