IMPPAT Phytochemical information: 
Isocedrolic acid
Isocedrolic acid
Summary

SMILES: OC(=O)[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O
InChI: InChI=1S/C15H24O3/c1-13(2)10-5-4-9(12(16)17)15(10)7-6-14(3,18)11(13)8-15/h9-11,18H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11+,14+,15-/m0/s1
InChIKey: FRJSLEWOWKLZSF-LNNJMGJISA-N
DeepSMILES: OC=O)[C@@H]CC[C@@H][C@]5CC[C@@][C@H]C6)C7C)C)))C)O
Scaffold Graph/Node/Bond level: C1CC2CC3CCCC3(C1)C2
Scaffold Graph/Node level: C1CC2CC3CCCC3(C1)C2
Scaffold Graph level: C1CC2CC3CCCC3(C1)C2
Functional groups: CC(=O)O; CO
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:
isocedrolic acid, Isocedrolic acid
External chemical identifiers:
CID:CID_13918869; ZINC:ZINC000085840229
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Isocedrolic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 252.35
Log P RDKit 2.67
Topological polar surface area (Å2) RDKit 57.53
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 1
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
Isocedrolic acid
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 0.75
Isocedrolic acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
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 -6.11
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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