IMPPAT Phytochemical information: 
Muricatin VII
Muricatin VII
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]([C@H](O)C)C
InChI: InChI=1S/C50H86O21/c1-10-12-18-21-31-22-19-16-14-13-15-17-20-23-32(52)66-41-34(54)28(7)62-50(70-42-35(55)33(53)27(6)61-48(42)65-31)44(41)71-49-43(68-45(59)24(3)11-2)38(58)40(30(9)64-49)69-47-37(57)36(56)39(29(8)63-47)67-46(60)25(4)26(5)51/h24-31,33-44,47-51,53-58H,10-23H2,1-9H3/t24-,25+,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: BVIYSIYTWCXMGJ-SUQGKVJTSA-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][C@H]O)C))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; COC(C)=O; 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 vii
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Muricatin VII
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1023.22
Log P RDKit 2.58
Topological polar surface area (Å2) RDKit 294.35
Number of hydrogen bond acceptors RDKit 21
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 50
Number of heavy atoms RDKit 71
Number of heteroatoms RDKit 21
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 24
Stereochemical complexity RDKit 0.48
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 VII
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 Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0747