Np mrd loader

Record Information
Version2.0
Created at2024-09-11 14:18:09 UTC
Updated at2024-09-11 14:18:10 UTC
NP-MRD IDNP0338199
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuricatalicin
Description Muricatalicin was first documented in 1997 (PMID: 11596323). Based on a literature review very few articles have been published on Muricatalicin.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H64O8
Average Mass612.8890 Da
Monoisotopic Mass612.46012 Da
IUPAC Name5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one
Traditional Name5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCC(O)CCC(O)CC1=CC(C)OC1=O
InChI Identifier
InChI=1/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3
InChI KeyBUCMIVANQORDFI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.25ChemAxon
pKa (Strongest Acidic)8.99ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity170.97 m³·mol⁻¹ChemAxon
Polarizability74.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yu JG, Gui HQ, Luo XZ, Sun L, Zhu P, Yu ZL: [Studies on the chemical constituents of Annona muricata]. Yao Xue Xue Bao. 1997 Jun;32(6):431-7. [PubMed:11596323 ]