IMPPAT Phytochemical information: 
Pseudoginsenoside Rt5
Pseudoginsenoside Rt5
Summary

SMILES: OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1
InChIKey: PSOUXXNNRFNUAY-JLXGCTMESA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@H]C[C@@]C)[C@]C)CC[C@@H][C@H]5[C@@H]C[C@@H]9[C@@][C@@H]%13CC)C)[C@@H]O)CC6)))))C))))O)))[C@]C)CC[C@@H]O5)CO)C)C))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph/Node level: C1CCC(OC2CC3C4CCC(C5CCCO5)C4CCC3C3CCCCC23)OC1
Scaffold Graph level: C1CCC(CC2CC3C4CCC(C5CCCC5)C4CCC3C3CCCCC23)CC1
Functional groups: CO; CO[C@@H](C)OC; COC
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: Dammarane and Protostane triterpenoids
Synonymous chemical names:
Pseudoginsenoside RT5, pseudoginsenoside rt5
External chemical identifiers:
CID:CID_21633075; ZINC:ZINC000238809330; MolPort-020-005-863
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pseudoginsenoside Rt5
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 654.88
Log P RDKit 2.51
Topological polar surface area (Å2) RDKit 169.3
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 36
Number of heavy atoms RDKit 46
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 17
Stereochemical complexity RDKit 0.47
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 36
Shape complexity RDKit 1
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
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 6
Pseudoginsenoside Rt5
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.22
Pseudoginsenoside Rt5
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -8.19
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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