IMPPAT Phytochemical information: 
Pandamarilactone 31

Pandamarilactone 31
Summary

SMILES: COC1(C)CC2=C(C1=O)CCCN2CCC/C=C\1/OC(=O)C(=C1)C
InChI: InChI=1S/C19H25NO4/c1-13-11-14(24-18(13)22)7-4-5-9-20-10-6-8-15-16(20)12-19(2,23-3)17(15)21/h7,11H,4-6,8-10,12H2,1-3H3/b14-7+
InChIKey: DJRTYVRGVQFHJR-VGOFMYFVSA-N
DeepSMILES: COCC)CC=CC5=O))CCCN6CCC/C=C/OC=O)C=C/5)C
Scaffold Graph/Node/Bond level: O=C1C=CC(=CCCCN2CCCC3=C2CCC3=O)O1
Scaffold Graph/Node level: OC1CCC(CCCCN2CCCC3C(O)CCC32)O1
Scaffold Graph level: CC1CCC(CCCCC2CCCC3C(C)CCC23)C1
Functional groups: COC; CC1=C(CCC1=O)N(C)C; C/C=C1\C=C(C)C(=O)O1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyridines and derivatives
ClassyFire Subclass: Hydropyridines
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
Synonymous chemical names:
pandamarilactone 31
External chemical identifiers:
CID:CID_131752721; ChEBI:CHEBI:174486
Chemical structure download


Pandamarilactone 31
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 331.41
Log P RDKit 2.88
Topological polar surface area (Å2) RDKit 55.84
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.05
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.58
Number of rotatable bonds RDKit 5
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 31
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 0.57


Pandamarilactone 31
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 -6.59
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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