IMPPAT Phytochemical information: 
Javanicin K
Javanicin K
Summary

SMILES: COC1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)c1ccc2c(c1)OCO2)[C@]1(C)[C@@H](C3)CC[C@@H](C1=O)OC(=O)c1ccccc1)C
InChI: InChI=1S/C35H38O10/c1-18-22-16-27(36)44-26-15-21-11-13-24(43-32(38)19-8-6-5-7-9-19)31(37)34(21,2)30(35(22,26)3)29(28(18)40-4)45-33(39)20-10-12-23-25(14-20)42-17-41-23/h5-10,12,14,18,21-22,24,26,28-30H,11,13,15-17H2,1-4H3/t18-,21-,22+,24+,26-,28?,29-,30-,34+,35-/m1/s1
InChIKey: UHCBSYPZCNOULX-GBPNZQBXSA-N
DeepSMILES: COC[C@H]C)[C@@H]CC=O)O[C@H][C@@]6[C@H][C@@H]%10OC=O)cccccc6)OCO5)))))))))))[C@]C)[C@@H]C6)CC[C@@H]C6=O))OC=O)cccccc6))))))))))))))C
Scaffold Graph/Node/Bond level: O=C1CC2CCC(OC(=O)c3ccc4c(c3)OCO4)C3C4C(=O)C(OC(=O)c5ccccc5)CCC4CC(O1)C23
Scaffold Graph/Node level: OC1CC2CCC(OC(O)C3CCC4OCOC4C3)C3C2C(CC2CCC(OC(O)C4CCCCC4)C(O)C23)O1
Scaffold Graph level: CC1CC2CCC(CC(C)C3CCC4CCCC4C3)C3C2C(C1)CC1CCC(CC(C)C2CCCCC2)C(C)C13
Functional groups: COC; CC(=O)C; cC(=O)OC; CC(=O)OC; c1cOCO1
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:
javanicin k, Javanicin K
External chemical identifiers:
CID:CID_101046541
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicin K
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 618.68
Log P RDKit 4.77
Topological polar surface area (Å2) RDKit 123.66
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 35
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.54
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 3
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Javanicin K
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.34
Javanicin K
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -6.10
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes