IMPPAT Phytochemical information: 
Glutinosone
Glutinosone
Summary

SMILES: CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O
InChI: InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1
InChIKey: AUWWCTMETLOZSD-HEQLZXTPSA-N
DeepSMILES: CC=C)[C@@H]CCC=CC=O)[C@@H][C@H][C@@H]6C%10))C))O
Scaffold Graph/Node/Bond level: O=C1C=C2CCCCC2CC1
Scaffold Graph/Node level: OC1CCC2CCCCC2C1
Scaffold Graph level: CC1CCC2CCCCC2C1
Functional groups: C=C(C)C; CC(=CC(=O)C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Noreudesmane sesquiterpenoids
Synonymous chemical names:
Glutinosone, glutinosone
External chemical identifiers:
CID:CID_442371; ChEBI:CHEBI:5440; ZINC:ZINC000015261693
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Glutinosone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.31
Log P RDKit 2.48
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Glutinosone
Drug-likeness properties
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 0.689269
Glutinosone
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 -5.68
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