IMPPAT Phytochemical information: 
Hongguanggenin

Hongguanggenin
Summary

SMILES: CC[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O[C@]1(C)OC[C@@H](CC1O)C
InChI: InChI=1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25?,26-,27-,28+/m1/s1
InChIKey: VBBBEPSYZZJGLL-XIKZFJPTSA-N
DeepSMILES: CC[C@H][C@H]C[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O))))))))))O[C@]C)OC[C@@H]CC6O)))C
Scaffold Graph/Node/Bond level: C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1
Scaffold Graph/Node level: C1CCC(OC2CC3CCC4C5CCCCC5CCC4C3C2)OC1
Scaffold Graph level: C1CCC(CC2CC3CCC4C5CCCCC5CCC4C3C2)CC1
Functional groups: CO; CO[C@@](C)(OC)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Cholestane steroids
Synonymous chemical names:
hongguanggenin
External chemical identifiers:
CID:CID_52931465
Chemical structure download


Hongguanggenin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 464.69
Log P RDKit 4.52
Topological polar surface area (Å2) RDKit 79.15
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 33
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.46
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 28
Shape complexity RDKit 1
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
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 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5


Hongguanggenin
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 1
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 0.572473


Hongguanggenin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.68
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes