IMPPAT Phytochemical information: 
Javanicinoside E
Javanicinoside E
Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](C)C=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@@](C)(C[C@H]4OC(=O)/C(=C/C)/C)C(=O)[C@@H]2COC(=O)C2)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C37H52O14/c1-8-16(2)33(45)48-21-13-35(4,31(43)18-10-25(39)47-15-18)23-12-26(51-34-29(42)28(41)27(40)22(14-38)49-34)50-24-11-19-17(3)9-20(46-7)32(44)36(19,5)30(21)37(23,24)6/h8-9,17-19,21-24,26-30,34,38,40-42H,10-15H2,1-7H3/b16-8+/t17-,18+,19+,21-,22-,23+,24-,26+,27-,28+,29-,30-,34+,35-,36+,37-/m1/s1
InChIKey: METUZLXRIWHMAA-PUPKVWQFSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H][C@H]C)C=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@]C)C[C@H]6OC=O)/C=C/C))/C))))))C=O)[C@@H]COC=O)C5))))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1CC(C(=O)C2CCC3C4C(=O)C=CCC4CC4OC(OC5CCCCO5)CC2C43)CO1
Scaffold Graph/Node level: OC1CC(C(O)C2CCC3C4C(O)CCCC4CC4OC(OC5CCCCO5)CC2C43)CO1
Scaffold Graph level: CC1CCC(C(C)C2CCC3C4C(C)CCCC4CC4CC(CC5CCCCC5)CC2C43)C1
Functional groups: CO; C[C@H](O[C@@H](C)OC)OC; COC(=CC)C(=O)C; C/C=C(\C)C(=O)OC; CC(C)=O; COC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Quassinoids
Synonymous chemical names:
javanicinoside e, Javanicinoside E
External chemical identifiers:
CID:CID_15127595; ZINC:ZINC000255232670
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicinoside E
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 720.81
Log P RDKit 1.35
Topological polar surface area (Å2) RDKit 204.58
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 37
Number of heavy atoms RDKit 51
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 16
Stereochemical complexity RDKit 0.43
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 29
Shape complexity RDKit 0.78
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 3
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 2
Number of saturated heterocycles RDKit 3
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Javanicinoside E
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
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 0.206605
Javanicinoside E
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 -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