IMPPAT Phytochemical information: 
Muricatin I
Muricatin I
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@H](CC)C
InChI: InChI=1S/C50H86O20/c1-10-13-19-22-31-23-20-17-15-14-16-18-21-24-32(51)65-41-34(53)28(7)61-50(69-42-35(54)33(52)27(6)60-48(42)64-31)44(41)70-49-43(67-46(59)26(5)12-3)38(57)40(30(9)63-49)68-47-37(56)36(55)39(29(8)62-47)66-45(58)25(4)11-2/h25-31,33-44,47-50,52-57H,10-24H2,1-9H3/t25-,26-,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1
InChIKey: YVEUVFQZSKMZMT-JCXWLCRVSA-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)[C@H]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 i
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Muricatin I
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1007.22
Log P RDKit 3.6
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 50
Number of heavy atoms RDKit 70
Number of heteroatoms RDKit 20
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 23
Stereochemical complexity RDKit 0.46
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 47
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 16
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 I
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 0.0824