IMPPAT Phytochemical information: 
Opposita-4(15),7(11)-dien-1beta-ol

Opposita-4(15),7(11)-dien-1beta-ol
Summary

SMILES: CC(=C[C@@H]1CC[C@]2(C1C(=C)CC[C@@H]2O)C)C
InChI: InChI=1S/C15H24O/c1-10(2)9-12-7-8-15(4)13(16)6-5-11(3)14(12)15/h9,12-14,16H,3,5-8H2,1-2,4H3/t12-,13-,14?,15+/m0/s1
InChIKey: CZFKRGCIADMIRY-ZAQQFOKRSA-N
DeepSMILES: CC=C[C@@H]CC[C@]C5C=C)CC[C@@H]6O))))))C))))))C
Scaffold Graph/Node/Bond level: C=C1CCCC2CCCC12
Scaffold Graph/Node level: CC1CCCC2CCCC12
Scaffold Graph level: CC1CCCC2CCCC12
Functional groups: CC(C)=CC; C=C(C)C; 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: Oppositane sesquiterpenoids
Synonymous chemical names:
oppositα-4(15),7(11)-dien-1β-ol, opposita-4(15),7(11)-dien-1β-ol, Opposita-4(15),7(11)-dien-1beta-ol
External chemical identifiers:
CID:CID_91747178
Chemical structure download


Opposita-4(15),7(11)-dien-1beta-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 220.36
Log P RDKit 3.7
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
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 4
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.73
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 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Opposita-4(15),7(11)-dien-1beta-ol
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 0.668081


Opposita-4(15),7(11)-dien-1beta-ol
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 -5.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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