IMPPAT Phytochemical information: 
Muricatin II
Muricatin II
Summary

SMILES: CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)C(C)C
InChI: InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-40-33(52)27(7)60-49(68-41-34(53)32(51)26(6)59-47(41)63-30)43(40)69-48-42(66-45(58)25(5)11-2)37(56)39(29(9)62-48)67-46-36(55)35(54)38(28(8)61-46)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26+,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46-,47-,48-,49-/m0/s1
InChIKey: YXRHLMJHOAIZRL-UMGYNDGCSA-N
DeepSMILES: CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)CC)C
Scaffold Graph/Node/Bond level: O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1
Scaffold Graph/Node level: OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1
Scaffold Graph level: CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1
Functional groups: CC(=O)OC; CO; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Resin glycosides
Synonymous chemical names:
muricatin ii
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Muricatin II
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 993.19
Log P RDKit 3.21
Topological polar surface area (Å2) RDKit 274.12
Number of hydrogen bond acceptors RDKit 20
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 49
Number of heavy atoms RDKit 69
Number of heteroatoms RDKit 20
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 22
Stereochemical complexity RDKit 0.45
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 46
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 15
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 5
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 5
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Muricatin II
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0878