IMPPAT Phytochemical information: 
Withaphysalin D
Withaphysalin D
Summary

SMILES: CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@@]3(O)[C@H]1[C@H](CC2)[C@@]2(C)C(=O)CC=CC2=CC1
InChI: InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5-6,8,18-20,22,32H,7,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1
InChIKey: LNINXSFPCHLADE-UENQGIQXSA-N
DeepSMILES: CC=CC)C=O)O[C@H]C6)[C@]C)OC=O)[C@@][C@@H]5CC[C@@]5O)[C@H][C@H]CC9))[C@@]C)C=O)CC=CC6=CC%10
Scaffold Graph/Node/Bond level: O=C1C=CCC(C2OC(=O)C34CCC5C6C(=O)CC=CC6=CCC5C3CCC24)O1
Scaffold Graph/Node level: OC1CCCC(C2OC(O)C34CCC5C(CCC6CCCC(O)C65)C3CCC24)O1
Scaffold Graph level: CC1CCCC(C2CC(C)C34CCC5C(CCC6CCCC(C)C65)C3CCC24)C1
Functional groups: CC=CC(=CC)C; CC1=C(C)C(=O)OCC1; COC(=O)C; CO; CC(=O)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Steroid lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids
Synonymous chemical names:
Withaphysalin D
External chemical identifiers:
CID:CID_101293641; ZINC:ZINC000031500023
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Withaphysalin D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 466.57
Log P RDKit 3.97
Topological polar surface area (Å2) RDKit 89.9
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.29
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 9
Number of sp3 hybridized carbon atoms RDKit 19
Shape complexity RDKit 0.68
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Withaphysalin D
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 Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.58834
Withaphysalin D
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.09
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 Yes