IMPPAT Phytochemical information: 
(E)-Opposita-4(15),7(11)-dien-12-al
(E)-Opposita-4(15),7(11)-dien-12-al
Summary

SMILES: O=C/C(=C/[C@@H]1CC[C@]2(C1C(=C)CCC2)C)/C
InChI: InChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14?,15-/m0/s1
InChIKey: DNBAZHCMMBVLFT-KMZJMMDLSA-N
DeepSMILES: O=C/C=C/[C@@H]CC[C@]C5C=C)CCC6)))))C))))))/C
Scaffold Graph/Node/Bond level: C=C1CCCC2CCCC12
Scaffold Graph/Node level: CC1CCCC2CCCC12
Scaffold Graph level: CC1CCCC2CCCC12
Functional groups: C/C(C=O)=C\C; 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: Oppositane sesquiterpenoids
Synonymous chemical names:
(e)-opposita-4(15),7(11)-dien-12-al
External chemical identifiers:
CID:CID_6428375
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
(E)-Opposita-4(15),7(11)-dien-12-al
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 218.34
Log P RDKit 3.9
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 15
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 3
Stereochemical complexity RDKit 0.2
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 5
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 2
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
(E)-Opposita-4(15),7(11)-dien-12-al
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 Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39
(E)-Opposita-4(15),7(11)-dien-12-al
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 -4.96
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No