IMPPAT Phytochemical information: 
Pandamarilactone 32
Pandamarilactone 32
Summary

SMILES: CC1=C/C(=C\CCCN2CCCC3=C2CC(=C)C3=O)/OC1=O
InChI: InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+
InChIKey: SIAHQINCBBSLKV-MKMNVTDBSA-N
DeepSMILES: CC=C/C=C\CCCNCCCC=C6CC=C)C5=O))))))))))))))/OC5=O
Scaffold Graph/Node/Bond level: C=C1CC2=C(CCCN2CCCC=C2C=CC(=O)O2)C1=O
Scaffold Graph/Node level: CC1CC2C(CCCN2CCCCC2CCC(O)O2)C1O
Scaffold Graph level: CC1CCC(CCCCC2CCCC3C(C)C(C)CC23)C1
Functional groups: C/C=C1\C=C(C)C(=O)O1; C=C1CC(=C(C)C1=O)N(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Hydropyridines
NP Classifier Biosynthetic pathway: Terpenoids
Synonymous chemical names:
pandamarilactone 32
External chemical identifiers:
CID:CID_131752722; ZINC:ZINC000014636760
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pandamarilactone 32
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 299.37
Log P RDKit 3.03
Topological polar surface area (Å2) RDKit 46.61
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.44
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Pandamarilactone 32
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.45
Pandamarilactone 32
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 -6.07
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No