IMPPAT Phytochemical information: 
11(13)-Dihydrotelekin

11(13)-Dihydrotelekin
Summary

SMILES: C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@@]1(O)C(=C)CCC[C@@]1(C2)C
InChI: InChI=1S/C15H22O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h10-12,17H,1,4-8H2,2-3H3/t10-,11+,12+,14+,15+/m0/s1
InChIKey: BQRXDZGXKGXLFH-PGKPSXLWSA-N
DeepSMILES: C[C@@H]C=O)O[C@H][C@@H]5C[C@@]O)C=C)CCC[C@@]6C%10)C
Scaffold Graph/Node/Bond level: C=C1CCCC2CC3OC(=O)CC3CC12
Scaffold Graph/Node level: CC1CCCC2CC3OC(O)CC3CC12
Scaffold Graph level: CC1CC2CC3CCCC(C)C3CC2C1
Functional groups: COC(=O)C; CO; C=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
Synonymous chemical names:
11(13)-dihydrotelekin
External chemical identifiers:
CID:CID_13992469; ZINC:ZINC000238777886
Chemical structure download


11(13)-Dihydrotelekin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 250.34
Log P RDKit 2.44
Topological polar surface area (Å2) RDKit 46.53
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 1
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 3
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
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 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


11(13)-Dihydrotelekin
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 0.530341


11(13)-Dihydrotelekin
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 -6.24
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