Np mrd loader

Record Information
Version2.0
Created at2022-04-29 01:34:46 UTC
Updated at2024-09-12 20:06:56 UTC
NP-MRD IDNP0080576
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiscarene D
Description Discarene D is found in Discaria americana . Based on a literature review very few articles have been published on Discarene D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H33N3O4
Average Mass523.6330 Da
Monoisotopic Mass523.24711 Da
IUPAC Name(2E)-N-[(3R,4S,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpent-2-enamide
Traditional Name(2E)-N-[(3R,4S,7R,10E)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpent-2-enamide
CAS Registry NumberNot Available
SMILES
[H]N(C(=O)C(\[H])=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])\C([H])=C([H])\C2=C([H])C([H])=C(O[C@]1([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])=C2[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
InChI Identifier
InChI=1/C32H33N3O4/c1-22(2)13-18-28(36)35-29-30(25-11-7-4-8-12-25)39-26-16-14-23(15-17-26)19-20-33-31(37)27(34-32(29)38)21-24-9-5-3-6-10-24/h3-20,22,27,29-30H,21H2,1-2H3,(H,33,37)(H,34,38)(H,35,36)/b18-13+,20-19+/t27-,29+,30-/s2
InChI KeyNXIUUPIVEHYUQL-SSHAPDLQNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Discaria americanaPlant
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
logP4.86ChemAxon
pKa (Strongest Acidic)11.18ChemAxon
pKa (Strongest Basic)-0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.54 m³·mol⁻¹ChemAxon
Polarizability55.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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