IMPPAT Phytochemical information: 
Sagittarioside b
Sagittarioside b
Summary

SMILES: OC[C@H]1O[C@@H](OC[C@]2(O)C[C@@]34C[C@H]2CC[C@H]4[C@]2([C@H](CC3)[C@@](C)(CCC2)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(31)32)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-34-21-20(30)19(29)18(28)15(11-27)35-21/h14-21,27-30,33H,3-13H2,1-2H3,(H,31,32)/t14-,15-,16+,17+,18-,19+,20-,21-,23-,24-,25+,26-/m1/s1
InChIKey: RDJJPCDVQOJULI-WPGYLICUSA-N
DeepSMILES: OC[C@H]O[C@@H]OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@@]C)CCC6)))C=O)O))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1
Scaffold Graph/Node level: C1CCC(OCC2CC34CCC5CCCCC5C3CCC2C4)OC1
Scaffold Graph level: C1CCC(CCC2CC34CCC5CCCCC5C3CCC2C4)CC1
Functional groups: CO; CO[C@@H](C)OC; CC(=O)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: Diterpenoids
NP Classifier Class: Norkaurane diterpenoids
Synonymous chemical names:
Sagittarioside b, sagittarioside b
External chemical identifiers:
CID:CID_101692676; ZINC:ZINC000255262174
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sagittarioside b
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 498.61
Log P RDKit 1.03
Topological polar surface area (Å2) RDKit 156.91
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 12
Stereochemical complexity RDKit 0.46
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 25
Shape complexity RDKit 0.96
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Sagittarioside b
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
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 0.325724
Sagittarioside b
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.06
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes