IMPPAT Phytochemical information: 
Coleon F

Coleon F
Summary

SMILES: C=CCC1=C(O)C2=CC=C3[C@](C2=C(C1=O)O)(C)CC(=O)C(=C3C)C
InChI: InChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3/t20-/m0/s1
InChIKey: FNEVHOUTQVOENX-FQEVSTJZSA-N
DeepSMILES: C=CCC=CO)C=CC=C[C@]C6=CC%10=O))O)))C)CC=O)C=C6C))C
Scaffold Graph/Node/Bond level: O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1
Scaffold Graph/Node level: OC1CCC2CCC3CCC(O)CC3C2C1
Scaffold Graph level: CC1CCC2CCC3CCC(C)CC3C2C1
Functional groups: C=CC; CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Abeoabietane diterpenoids
Synonymous chemical names:
coleon F, coleon f
External chemical identifiers:
CID:CID_2751747; ZINC:ZINC000068564884
Chemical structure download


Coleon F
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 324.38
Log P RDKit 3.95
Topological polar surface area (Å2) RDKit 74.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
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 14
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.3
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 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Coleon F
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


Coleon F
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 -6.90
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