IMPPAT Phytochemical information: 
Jalaric ester II
Jalaric ester II
Summary

SMILES: OCCCCCC[C@H]([C@@H](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)O)O
InChI: InChI=1S/C31H50O9/c1-30(20-34)23-18-31(21(19-33)14-15-26(30)31)27(17-22(23)29(38)39)40-28(37)13-9-4-2-3-7-11-24(35)25(36)12-8-5-6-10-16-32/h17,19,21,23-27,32,34-36H,2-16,18,20H2,1H3,(H,38,39)/t21-,23+,24-,25-,26+,27+,30-,31-/m1/s1
InChIKey: NYMNCBJODBXSQY-DKDRTCORSA-N
DeepSMILES: OCCCCCC[C@H][C@@H]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))))))))))))))))))))))O))O
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; 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
NP Classifier Class: Colensane and Clerodane diterpenoids
Synonymous chemical names:
jalaric ester ii, Jalaric ester II
External chemical identifiers:
CID:CID_102239795; ZINC:ZINC000238748362
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Jalaric ester II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 566.73
Log P RDKit 3.55
Topological polar surface area (Å2) RDKit 161.59
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 31
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.26
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 26
Shape complexity RDKit 0.84
Number of rotatable bonds RDKit 20
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 II
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 Bad
Egan rule RDKit Bad
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 II
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -7.51
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No