IMPPAT Phytochemical information: 
Dresgenin
Dresgenin
Summary

SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]1(O)CC[C@@]2(O)C(O)C)C)O)C
InChI: InChI=1S/C28H40O7/c1-17(29)26(32)13-14-28(34)25(26,3)22(35-23(31)18-7-5-4-6-8-18)16-21-24(2)11-10-20(30)15-19(24)9-12-27(21,28)33/h4-8,17,19-22,29-30,32-34H,9-16H2,1-3H3/t17?,19-,20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
InChIKey: VFALCBOSCAABGS-SIMXYLHNSA-N
DeepSMILES: O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@@]5O)CO)C))))))C)))))O)))))C
Scaffold Graph/Node/Bond level: O=C(OC1CC2C3CCCCC3CCC2C2CCCC12)c1ccccc1
Scaffold Graph/Node level: OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1
Scaffold Graph level: CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1
Functional groups: CO; cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Pregnane steroids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Pregnane steroids
Synonymous chemical names:
dresgenin
External chemical identifiers:
CID:CID_14281864
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dresgenin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 488.62
Log P RDKit 2.57
Topological polar surface area (Å2) RDKit 127.45
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 35
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.36
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 21
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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
Dresgenin
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 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.413905
Dresgenin
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 -7.62
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