IMPPAT Phytochemical information: 
Javanicinoside K
Javanicinoside K
Summary

SMILES: OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4CC=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)[C@](C)(O)[C@@H]([C@H]4O)OC(=O)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C28H42O13/c1-11(30)38-24-21(34)22-26(2)12(6-7-13(37-5)23(26)35)8-16-27(22,3)15(28(24,4)36)9-17(40-16)41-25-20(33)19(32)18(31)14(10-29)39-25/h7,12,14-22,24-25,29,31-34,36H,6,8-10H2,1-5H3/t12-,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/m1/s1
InChIKey: KBQBHYMVMGBFFD-KLDXMBQBSA-N
DeepSMILES: OC[C@H]O[C@@H]O[C@@H]O[C@@H]C[C@H]CC=CC=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6O))OC=O)C))))))C)))C)))OC)))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C1C=CCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43
Scaffold Graph/Node level: OC1CCCC2CC3OC(OC4CCCCO4)CC4CCCC(C12)C43
Scaffold Graph level: CC1CCCC2CC3CC(CC4CCCCC4)CC4CCCC(C12)C43
Functional groups: CO; C[C@H](O[C@@H](C)OC)OC; CC=C(OC)C(=O)C; CC(=O)OC
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 K, javanicinoside k
External chemical identifiers:
CID:CID_101425810
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicinoside K
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 586.63
Log P RDKit -1.26
Topological polar surface area (Å2) RDKit 201.67
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 15
Stereochemical complexity RDKit 0.54
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 6
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 2
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 2
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Javanicinoside K
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 4
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 0.208771
Javanicinoside K
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -10.39
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 No