IMPPAT Phytochemical information: 
Javanicin P
Javanicin P
Summary

SMILES: CO[C@@H]1[C@@H](O)[C@H]2[C@]3(C)[C@H](CC=C(C3=O)OC)C[C@@H]3[C@]2([C@@]([C@H]1C)(O)CC(=O)O3)C
InChI: InChI=1S/C21H30O7/c1-10-16(27-5)15(23)17-19(2)11(6-7-12(26-4)18(19)24)8-13-20(17,3)21(10,25)9-14(22)28-13/h7,10-11,13,15-17,23,25H,6,8-9H2,1-5H3/t10-,11+,13+,15+,16-,17-,19-,20+,21+/m0/s1
InChIKey: ODMCTGSKLFEEBT-RYSVHCAFSA-N
DeepSMILES: CO[C@@H][C@@H]O)[C@H][C@]C)[C@H]CC=CC6=O))OC)))))C[C@@H][C@]6[C@@][C@H]%10C))O)CC=O)O6))))C
Scaffold Graph/Node/Bond level: O=C1CC2CCCC3C4C(=O)C=CCC4CC(O1)C23
Scaffold Graph/Node level: OC1CC2CCCC3C4C(O)CCCC4CC(O1)C23
Scaffold Graph level: CC1CC2CCCC3C4C(C)CCCC4CC(C1)C23
Functional groups: COC; CO; 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:
javanicin p, Javanicin P
External chemical identifiers:
CID:CID_15071457
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicin P
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 394.46
Log P RDKit 1.21
Topological polar surface area (Å2) RDKit 102.29
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 21
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.43
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 17
Shape complexity RDKit 0.81
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Javanicin P
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.678867
Javanicin P
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.90
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 Yes