IMPPAT Phytochemical information: 
Coronopilin
Coronopilin
Summary

SMILES: O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C
InChI: InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
InChIKey: GEUJJEYGSRWXPC-JISBIHODSA-N
DeepSMILES: O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2C1CCCC1CCC(=O)C12
Scaffold Graph/Node level: CC1C(O)OC2C1CCCC1CCC(O)C12
Scaffold Graph level: CC1CC2C(CCCC3CCC(C)C32)C1C
Functional groups: C=C1CCOC1=O; CC(=O)C; CO
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: Sesquiterpenoids
NP Classifier Class: Guaiane sesquiterpenoids|Pseudoguaiane sesquiterpenoids
Synonymous chemical names:
coronopilin
External chemical identifiers:
CID:CID_257278; ChEMBL:CHEMBL248564; ChEBI:CHEBI:3888; ZINC:ZINC000004026171; SureChEMBL:SCHEMBL8422737
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Coronopilin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 264.32
Log P RDKit 1.61
Topological polar surface area (Å2) RDKit 63.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
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 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Coronopilin
Drug-likeness
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 Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.533136
Coronopilin
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.32
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 No
Coronopilin
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740ChEMBL, NPASS
TAR_EXP_001705ENSG00000125618PAX87849ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_001373ENSG00000239713APOBEC3G60489NPASS
TAR_EXP_000759ENSG00000169429CXCL83576ChEMBL, NPASS
TAR_EXP_001031ENSG00000112312GMNN51053ChEMBL, NPASS
TAR_EXP_000083ENSG00000135346CGA1081NPASS
TAR_EXP_000845ENSG00000166949SMAD34088NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS