IMPPAT Phytochemical information: 
Khayasin T
Khayasin T
Summary

SMILES: COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C
InChI: InChI=1S/C32H40O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12,16,20-21,23,27-28H,9,11,13-15H2,1-7H3/b17-8+/t20-,21+,23+,27+,28-,31-,32-/m1/s1
InChIKey: LWYAUKBIVFFRJL-AECCWTEBSA-N
DeepSMILES: COC=O)C[C@H]CC)C)[C@H]OC=O)/C=C/C))/C))))[C@H]C=O)[C@]6C)[C@H]CC[C@@]C=C6C%10))CC=O)O[C@H]6cccoc5))))))))))C
Scaffold Graph/Node/Bond level: O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1
Scaffold Graph/Node level: OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1
Scaffold Graph level: CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C
Functional groups: CC(=O)OC; COC(C)=O; coc; C/C=C(\C)C(=O)OC; CC(=O)C; CC(=C(C)C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:
Khayasin T
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Khayasin T
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 552.66
Log P RDKit 5.67
Topological polar surface area (Å2) RDKit 109.11
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 32
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 7
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.62
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 5
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 5
Khayasin T
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.198867
Khayasin T
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 Low
Log Kp (Skin permeation, cm/s) SwissADME -6.82
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