IMPPAT Phytochemical information: 
(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
Summary

SMILES: CC(=C)[C@H]1CC[C@@H]([C@]23[C@@H]1C2C(C)CC3)C
InChI: InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13?,14-,15-/m0/s1
InChIKey: RRNQKHLQNVWUCD-AUJGNRQJSA-N
DeepSMILES: CC=C)[C@H]CC[C@@H][C@][C@@H]6C3CC)CC6))))))C
Scaffold Graph/Node/Bond level: C1CCC23CCCC2C3C1
Scaffold Graph/Node level: C1CCC23CCCC2C3C1
Scaffold Graph level: C1CCC23CCCC2C3C1
Functional groups: C=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: Cubebane sesquiterpenoids
Synonymous chemical names:
cubeb-11-ene
External chemical identifiers:
CID:CID_91753458
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 204.36
Log P RDKit 4.27
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 0
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 2
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.87
Number of rotatable bonds RDKit 1
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 3
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.56
(1S,6S,7S,10S)-4,10-dimethyl-7-prop-1-en-2-yltricyclo[4.4.0.01,5]decane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.68
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No