IMPPAT Phytochemical information: 
Physalin m
Physalin m
Summary

SMILES: O=C1O[C@@H]2C[C@@]([C@@H]1C)(C)[C@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)CC=C1
InChI: InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3/t13-,15+,16-,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey: DRSSQOIGUIMEGX-ILWTWGIQSA-N
DeepSMILES: O=CO[C@@H]C[C@@][C@@H]6C))C)[C@H][C@][C@@]6C)OC=O)[C@@]5O)CC[C@H][C@H][C@]C%12=O))O%11)O))CC=C[C@]6C)C=O)CC=C6
Scaffold Graph/Node/Bond level: O=C1CC2CC(O1)C1OC(=O)C3CCC4C5C(=O)CC=CC5=CCC4C4OC31C2C4=O
Scaffold Graph/Node level: OC1CC2CC(O1)C1OC(O)C3CCC4C(CCC5CCCC(O)C54)C4OC31C2C4O
Scaffold Graph level: CC1CC2CC(C1)C1C(C)C3CC14C(CCC1C3CCC3CCCC(C)C31)C(C)CC24
Functional groups: COC(=O)C; CC(=O)C; CC=CC(=CC)C; CO; C[C@@]1(O)OCCC1=O
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 m(7-deoxyphysalin l), physalin m
External chemical identifiers:
CID:CID_76900148
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Physalin m
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 512.56
Log P RDKit 1.54
Topological polar surface area (Å2) RDKit 136.43
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 9
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 8
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.71
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 m
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46
Physalin m
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 High
Log Kp (Skin permeation, cm/s) SwissADME -8.74
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