IMPPAT Phytochemical information: 
Hancockinol
Hancockinol
Summary

SMILES: CC([C@@H]1CC[C@@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C)C
InChI: InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1
InChIKey: UVFOSIJDDUBTBX-NPUOQVLBSA-N
DeepSMILES: CC[C@@H]CC[C@@][C@H]5[C@@]C)CC[C@@][C@H][C@@]6CC%10))C))CC=C[C@H]6CC[C@@H]C6C)C))O)))))))))C))))))C)))))C
Scaffold Graph/Node/Bond level: C1=C2CCCCC2C2CCC3C4CCCC4CCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Functional groups: CC=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Adianane triterpenoids|Lupane triterpenoids
Synonymous chemical names:
hancokinol
External chemical identifiers:
CID:CID_195707; ZINC:ZINC000031542827
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Hancockinol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 426.73
Log P RDKit 8.02
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 30
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.3
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 0.93
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 4
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Hancockinol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42
Hancockinol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -2.51
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No