IMPPAT Phytochemical information: 
Hopene II
Hopene II
Summary

SMILES: CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCCC2(C)C)C
InChI: InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1
InChIKey: WGNURPYJZZHCBQ-ZNABNZNXSA-N
DeepSMILES: CC[C@H]CCC=C[C@]CC[C@]96C))))C)[C@]C)CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))))))C
Scaffold Graph/Node/Bond level: C1CC2=C3CCC4C5CCCCC5CCC4C3CCC2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21
Functional groups: CC(=C(C)C)C
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: Hopane and Moretane triterpenoids|Neohopane triterpenoids
Synonymous chemical names:
neohop-13(18)-ene, Neohop-13(18)-ene
External chemical identifiers:
CID:CID_12310619; ZINC:ZINC000071769113
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Hopene II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 410.73
Log P RDKit 9.2
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 30
Number of heavy atoms RDKit 30
Number of heteroatoms RDKit 0
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.23
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
Hopene II
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.377796
Hopene II
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 -1.53
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