IMPPAT Phytochemical information: 
Arjunoside II
Arjunoside II
Summary

SMILES: OCC1OC(OC2C(O)CC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3C(O)C(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O
InChI: InChI=1S/C42H68O14/c1-19-26(45)28(47)30(49)34(53-19)55-31-29(48)27(46)22(18-43)54-35(31)56-33-21(44)17-39(6)23(38(33,4)5)11-12-41(8)24(39)10-9-20-25-32(50)37(2,3)13-15-42(25,36(51)52)16-14-40(20,41)7/h9,19,21-35,43-50H,10-18H2,1-8H3,(H,51,52)
InChIKey: ZUQFOQQVDUAQAK-UHFFFAOYSA-N
DeepSMILES: OCCOCOCCO)CCCC6C)C))CCCC6CC=CC6C)CCCC6CO)CC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6O))O))OCOCC)CCC6O))O))O
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)CC1
Functional groups: CO; COC(OC)C; CC=C(C)C; CC(=O)O; COC(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:
arjunoside ii
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Arjunoside II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 796.99
Log P RDKit 1.85
Topological polar surface area (Å2) RDKit 236.06
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 9
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 3
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 6
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
Arjunoside II
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
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 0.14
Arjunoside II
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -9.40
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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