IMPPAT Phytochemical information: 
3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside
3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside
Summary

SMILES: OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI: InChI=1S/C45H72O18/c1-17-13-28(47)45(63-39(17)55)18(2)29-26(62-45)15-25-23-8-7-21-14-22(9-11-43(21,5)24(23)10-12-44(25,29)6)58-42-38(61-41-36(54)34(52)31(49)20(4)57-41)37(32(50)27(16-46)59-42)60-40-35(53)33(51)30(48)19(3)56-40/h17-38,40-42,46-54H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,40+,41+,42+,43+,44+,45?/m1/s1
InChIKey: HYJKJYCNHQELHC-FVQRPIGGSA-N
DeepSMILES: OC[C@H]O[C@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)CO5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1
Scaffold Graph/Node level: OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)O1
Scaffold Graph level: CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCC(CC7CCCCC7)C6CC6CCCCC6)CC5CCC43)C1C2
Functional groups: CO; COC(C)(C)OC(C)=O; 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: Steroids
NP Classifier Class: Furostane steroids|Spirostane steroids
Synonymous chemical names:
soladulcoside b
External chemical identifiers:
CID:3083259
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 901.05
Log P RDKit -0.18
Topological polar surface area (Å2) RDKit 272.98
Number of hydrogen bond acceptors RDKit 18
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 45
Number of heavy atoms RDKit 63
Number of heteroatoms RDKit 18
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 28
Stereochemical complexity RDKit 0.62
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 7
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 9
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 9
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 9
Number of Smallest Set of Smallest Rings (SSSR) RDKit 9
3beta,23alpha-Dihydroxy-5alpha-spirostan-26-one 3-O-alpha-rhamnopyranosyl (1-2)-(alpha-rhamnopyranosyl-(1-4))-beta-glucopyranoside
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 0.1185