IMPPAT Phytochemical information: 
Cedrene, acetyl

Cedrene, acetyl
Summary

SMILES: CC(=O)C1=C(C)C2C(C1)(C)C1CC(C2)(C1(C)C)C
InChI: InChI=1S/C17H26O/c1-10-12(11(2)18)7-17(6)13(10)8-16(5)9-14(17)15(16,3)4/h13-14H,7-9H2,1-6H3
InChIKey: JWDJXTIVABYRID-UHFFFAOYSA-N
DeepSMILES: CC=O)C=CC)CCC5)C)CCCC6)C4C)C))C
Scaffold Graph/Node/Bond level: C1=CC2CC3CC(C3)C2C1
Scaffold Graph/Node level: C1CC2CC3CC(C3)C2C1
Scaffold Graph level: C1CC2CC3CC(C3)C2C1
Functional groups: CC(=O)C(=C(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Monoterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Thapsane sesquiterpenoids
Synonymous chemical names:
acetyl cedrene
External chemical identifiers:
CID:CID_225700
Chemical structure download


Cedrene, acetyl
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 246.39
Log P RDKit 4.37
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.24
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 1
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
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 4


Cedrene, acetyl
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.670994


Cedrene, acetyl
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.06
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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