IMPPAT Phytochemical information: 
Javanicin D
Javanicin D
Summary

SMILES: CO[C@H]1O[C@@H]2C[C@H]3CC[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3OC(=O)c1ccc2c(c1)OCO2)OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C32H40O12/c1-15(33)41-20-10-8-18-12-23-31(4)22(13-24(38-6)43-23)32(5,37)28(42-16(2)34)25(26(31)30(18,3)27(20)35)44-29(36)17-7-9-19-21(11-17)40-14-39-19/h7,9,11,18,20,22-26,28,37H,8,10,12-14H2,1-6H3/t18-,20+,22-,23-,24+,25+,26-,28-,30+,31-,32+/m1/s1
InChIKey: AXKONZQQIZYBRP-UFYCQJCNSA-N
DeepSMILES: CO[C@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))OC=O)C
Scaffold Graph/Node/Bond level: O=C(OC1CCC2CCOC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2
Scaffold Graph/Node level: OC1CCCC2CC3OCCC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43
Scaffold Graph level: CC(CC1CCC2CCCC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1
Functional groups: c1cOCO1; CO[C@H](C)OC; CC(=O)OC; CC(=O)C; CO; 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 D, javanicin d
External chemical identifiers:
CID:CID_196798; ZINC:ZINC000255197392
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Javanicin D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 616.66
Log P RDKit 2.96
Topological polar surface area (Å2) RDKit 153.12
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 44
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.34
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.69
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
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 6
Javanicin D
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.38
Javanicin D
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.83
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes