IMPPAT Phytochemical information: 
Homalomenol D

Homalomenol D
Summary

SMILES: CC([C@@H]1CC[C@@]2([C@H]1[C@H]1O[C@@H]2CC[C@@]1(C)O)C)C
InChI: InChI=1S/C15H26O2/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(17-11)12(10)14/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15+/m0/s1
InChIKey: YEBFCABPNPSILV-RUDNTAQLSA-N
DeepSMILES: CC[C@@H]CC[C@@][C@H]5[C@H]O[C@@H]5CC[C@@]6C)O))))))))C)))))C
Scaffold Graph/Node/Bond level: C1CC2OC(C1)C1CCCC21
Scaffold Graph/Node level: C1CC2OC(C1)C1CCCC21
Scaffold Graph level: C1CC2CC(C1)C1CCCC21
Functional groups: COC; 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: Isodaucane sesquiterpenoids
Synonymous chemical names:
homalomenol d
External chemical identifiers:
CID:CID_101712280; ChEBI:CHEBI:132871; ZINC:ZINC000238738838
Chemical structure download


Homalomenol D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 238.37
Log P RDKit 2.99
Topological polar surface area (Å2) RDKit 29.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 2
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 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3


Homalomenol D
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 0.760728


Homalomenol D
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 -5.47
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