IMPPAT Phytochemical information: 
Physalin A
Physalin A
Summary

SMILES: O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C
InChI: InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKey: VELDODQHYQSJOF-RPKVKFPNSA-N
DeepSMILES: O[C@@H]C=CCC=CC=O)[C@@]6[C@@H][C@@H]%10[C@@]O)O[C@@][C@@H]C5=O))[C@]C)C[C@H][C@]6C)OC=O)[C@]9CC%15))O)))))OC=O)C6=C)))))))))))))C
Scaffold Graph/Node/Bond level: C=C1C(=O)OC2CC1C1C(=O)C3OC14C(CCC1C5C(=O)C=CCC5=CCC31)C(=O)OC24
Scaffold Graph/Node level: CC1C(O)OC2CC1C1C(O)C3OC14C(CCC1C3CCC3CCCC(O)C31)C(O)OC24
Scaffold Graph level: CC1CC2CC(C1C)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24
Functional groups: CO; CC(=CC)C; CC=CC(=O)C; C[C@@]1(O)OCCC1=O; COC(=O)C; C=C(C)C(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Steroids and steroid derivatives
ClassyFire Subclass: Physalins and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Steroids
NP Classifier Class: Ergostane steroids
Synonymous chemical names:
Physalin A, physalin a
External chemical identifiers:
CID:CID_44577487; ChEMBL:CHEMBL504741; ZINC:ZINC000042835069
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Physalin A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 526.54
Log P RDKit 0.43
Topological polar surface area (Å2) RDKit 156.66
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 38
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 11
Stereochemical complexity RDKit 0.39
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 10
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 7
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 7
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 4
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 7
Physalin A
Drug-likeness
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 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.229741
Physalin A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.53
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
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
Physalin A
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000970ENSG00000100906NFKBIA4792BindingDB, ChEMBL, NPASS