IMPPAT Phytochemical information: 
Peradione
Peradione
Summary

SMILES: CC(=C[C@H]1[C@H]2C(=CC[C@]34[C@]2(C(=O)[C@@]21O[C@@]2(C(C)C)C3=O)C[C@@]1(O)CCCC([C@@H]1CC4)(C)C)C)C
InChI: InChI=1S/C30H42O4/c1-17(2)15-20-22-19(5)9-13-26-14-10-21-25(6,7)11-8-12-27(21,33)16-28(22,26)24(32)30(20)29(34-30,18(3)4)23(26)31/h9,15,18,20-22,33H,8,10-14,16H2,1-7H3/t20-,21-,22+,26+,27-,28+,29-,30+/m0/s1
InChIKey: LFBLHUGGKDXXJU-CGTCWAPVSA-N
DeepSMILES: CC=C[C@H][C@H]C=CC[C@][C@]6C=O)[C@]9O[C@@]3CC)C))C7=O))))))C[C@@]O)CCCC[C@@H]6CC%11)))C)C)))))))))))C)))))C
Scaffold Graph/Node/Bond level: O=C1C2OC23CC2C=CCC14CCC1CCCCC1CC24C3=O
Scaffold Graph/Node level: OC1C2OC23CC2CCCC14CCC1CCCCC1CC24C3O
Scaffold Graph level: CC1C2CC23CC2CCCC14CCC1CCCCC1CC24C3C
Functional groups: CC(C)=CC; CC=C(C)C; C[C@@]12O[C@]1(C)C(=O)CCC2=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesterterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Abietane diterpenoids
Synonymous chemical names:
Peradione, peradione
External chemical identifiers:
CID:CID_100970222
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Peradione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 466.66
Log P RDKit 5.58
Topological polar surface area (Å2) RDKit 66.9
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 34
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.27
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 24
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 5
Number of aliphatic heterocycles RDKit 1
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 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
Peradione
Drug-likeness properties
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 2
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 0.426206
Peradione
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No