IMPPAT Phytochemical information: 
(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
Summary

SMILES: C/C/1=C\CC[C@H](C)C(=O)Cc2c(C1)occ2C
InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5+/t11-/m0/s1
InChIKey: ZLESWHXADLWJPV-UAWPZABVSA-N
DeepSMILES: C/C=C\CC[C@H]C)C=O)CccC\%10)occ5C
Scaffold Graph/Node/Bond level: O=C1CCCC=CCc2occc2C1
Scaffold Graph/Node level: OC1CCCCCCC2OCCC2C1
Scaffold Graph level: CC1CCCCCCC2CCCC2C1
Functional groups: C/C=C(\C)C; CC(=O)C; coc
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: Germacrane sesquiterpenoids
Synonymous chemical names:
Furanogermenone, furanogermenone
External chemical identifiers:
CID:CID_13118284; ZINC:ZINC000006072099
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 232.32
Log P RDKit 3.62
Topological polar surface area (Å2) RDKit 30.21
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
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 1
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.53
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
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 2
(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
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 0.639448
(6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one
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 -5.59
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