IMPPAT Phytochemical information: 
Jinkohol II

Jinkohol II
Summary

SMILES: C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)[C@H](C2(C)C)O
InChI: InChI=1S/C14H24O/c1-9-4-5-11-13(2,3)12(15)10-6-7-14(9,11)8-10/h9-12,15H,4-8H2,1-3H3/t9-,10+,11+,12+,14-/m0/s1
InChIKey: RJTVRURTSNYWOY-KSFQGOMNSA-N
DeepSMILES: C[C@H]CC[C@H][C@]5CC[C@H]C5)[C@H]C7C)C))O
Scaffold Graph/Node/Bond level: C1CC2CCC3CCC2(C1)C3
Scaffold Graph/Node level: C1CC2CCC3CCC2(C1)C3
Scaffold Graph level: C1CC2CCC3CCC2(C1)C3
Functional groups: CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Prezizaane sesquiterpenoids
Synonymous chemical names:
jinkohol-ii
External chemical identifiers:
CID:CID_101603330
Chemical structure download


Jinkohol II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 208.35
Log P RDKit 3.22
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 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 5
Stereochemical complexity RDKit 0.36
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
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


Jinkohol II
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 0.64781


Jinkohol II
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 -4.82
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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