IMPPAT Phytochemical information: 
Javanicin C
Javanicin C
Summary

SMILES: CO[C@H]1O[C@@H]2C[C@H]3CC=C(C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3O)OC)C)C)OC
InChI: InChI=1S/C22H34O7/c1-20-11(7-8-12(26-4)18(20)24)9-14-21(2)13(10-15(27-5)29-14)22(3,25)19(28-6)16(23)17(20)21/h8,11,13-17,19,23,25H,7,9-10H2,1-6H3/t11-,13-,14-,15+,16+,17-,19-,20+,21-,22+/m1/s1
InChIKey: CMAMLOVJSUVTPI-FGDGJSBZSA-N
DeepSMILES: CO[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)))))C)))C)))OC
Scaffold Graph/Node/Bond level: O=C1C=CCC2CC3OCCC4CCCC(C12)C43
Scaffold Graph/Node level: OC1CCCC2CC3OCCC4CCCC(C12)C43
Scaffold Graph level: CC1CCCC2CC3CCCC4CCCC(C12)C43
Functional groups: CO[C@H](C)OC; CC=C(OC)C(=O)C; CO; COC
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 C, javanicin c
External chemical identifiers:
CID:CID_196796; ZINC:ZINC000031544228
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicin C
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 410.51
Log P RDKit 1.66
Topological polar surface area (Å2) RDKit 94.45
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.45
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.86
Number of rotatable bonds RDKit 3
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 C
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.730625
Javanicin C
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 -7.83
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