IMPPAT Phytochemical information: 
Jalaric ester I
Jalaric ester I
Summary

SMILES: OCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C=C(C(=O)O)[C@@H]2C[C@@]31[C@@H](C=O)CC[C@H]3[C@]2(C)CO
InChI: InChI=1S/C31H48O7/c1-30(22-34)25-20-31(23(21-33)16-17-26(30)31)27(19-24(25)29(36)37)38-28(35)15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-32/h2,4,19,21,23,25-27,32,34H,3,5-18,20,22H2,1H3,(H,36,37)/b4-2-/t23-,25+,26+,27+,30-,31-/m1/s1
InChIKey: CMGOQCBUXYBSQI-WOMQNFLFSA-N
DeepSMILES: OCCCCCC/C=C\CCCCCCCC=O)O[C@H]C=CC=O)O))[C@@H]C[C@]6[C@@H]C=O))CC[C@H]5[C@]8C)CO
Scaffold Graph/Node/Bond level: C1=CC2CC3CCCC3(C1)C2
Scaffold Graph/Node level: C1CC2CC3CCCC3(C1)C2
Scaffold Graph level: C1CC2CC3CCCC3(C1)C2
Functional groups: CO; C/C=C\C; CC(=O)OC; CC=C(C(=O)O)C; CC=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
Synonymous chemical names:
jalaric ester i, Jalaric ester I
External chemical identifiers:
CID:CID_101277336; ZINC:ZINC000238755285
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Jalaric ester I
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 532.72
Log P RDKit 5.38
Topological polar surface area (Å2) RDKit 121.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.19
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.77
Number of rotatable bonds RDKit 19
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Jalaric ester I
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 Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.09
Jalaric ester I
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
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 -5.79
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes