IMPPAT Phytochemical information: 
8(15)-Cedren-9-α-yl acetate
8(15)-Cedren-9-α-yl acetate
Summary

SMILES: CC(=O)O[C@H]1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C
InChI: InChI=1S/C17H26O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15+,17-/m1/s1
InChIKey: UTZBRSREMTWJBB-MEELUSRTSA-N
DeepSMILES: CC=O)O[C@H]C[C@@]C[C@@H]C6=C))C[C@@H]5CC[C@H]8C)))))C)C
Scaffold Graph/Node/Bond level: C=C1CCC23CCCC2CC1C3
Scaffold Graph/Node level: CC1CCC23CCCC2CC1C3
Scaffold Graph level: CC1CCC23CCCC2CC1C3
Functional groups: CC(=O)OC; C=C(C)C
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: Sesquiterpenoids
NP Classifier Class: Cedrane and Isocedrane sesquiterpenoids
Synonymous chemical names:
8(15)-Cedren-9-α-yl acetate
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
8(15)-Cedren-9-α-yl acetate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.39
Log P RDKit 3.96
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.82
Number of rotatable bonds RDKit 2
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
8(15)-Cedren-9-α-yl acetate
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 0.527983
8(15)-Cedren-9-α-yl acetate
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 -4.97
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No