IMPPAT Phytochemical information: 
13-nor-Eremophila-1(10),6-dien-11-one
13-nor-Eremophila-1(10),6-dien-11-one
Summary

SMILES: CC(=O)C1=C[C@@]2(C(=CCC[C@H]2C)CC1)C
InChI: InChI=1S/C14H20O/c1-10-5-4-6-13-8-7-12(11(2)15)9-14(10,13)3/h6,9-10H,4-5,7-8H2,1-3H3/t10-,14+/m1/s1
InChIKey: KPRMOLFSYHPJAW-YGRLFVJLSA-N
DeepSMILES: CC=O)C=C[C@@]C=CCC[C@H]6C)))))CC6)))C
Scaffold Graph/Node/Bond level: C1=CC2CCCC=C2CC1
Scaffold Graph/Node level: C1CCC2CCCCC2C1
Scaffold Graph level: C1CCC2CCCCC2C1
Functional groups: CC(=O)C(=CC)C; CC=C(C)C
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: Eremophilane sesquiterpenoids
Synonymous chemical names:
13-nor-eremophil-1(10),6-dien-11-one
External chemical identifiers:
CID:CID_6428350
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
13-nor-Eremophila-1(10),6-dien-11-one
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.31
Log P RDKit 3.66
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 14
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.14
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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
13-nor-Eremophila-1(10),6-dien-11-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 0.595671
13-nor-Eremophila-1(10),6-dien-11-one
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 -5.32
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No