Np mrd loader

Showing NP-Card for 3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate (NP0271329)

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Record Information
Version2.0
Created at2022-09-08 17:35:08 UTC
Updated at2022-09-08 17:35:09 UTC
NP-MRD IDNP0271329
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate
DescriptionNSC-332563 belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate is found in Aquilaria malaccensis. Based on a literature review very few articles have been published on NSC-332563.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)


  Mrv1652309082219352D          

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M  END
Download

3D MOL for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)

Download
3D SDF for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)

  Mrv1652309082219352D          

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M  END
> <DATABASE_ID>
NP0271329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45+

> <INCHI_KEY>
HQKOKDBCUSEPCE-LIIAXHHNSA-N

> <FORMULA>
C57H100O8

> <MOLECULAR_WEIGHT>
913.419

> <EXACT_MASS>
912.74182018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
120.65159967233149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(docosanoyloxy)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate

> <JCHEM_LOGP>
19.910571892666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867735122086868

> <JCHEM_PKA_STRONGEST_BASIC>
-4.882799349000815

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
270.9227

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosanoyloxy)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)
Download
PDB for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
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HETATM    4  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
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HETATM   46  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
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HETATM   54  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   26   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   57                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END

Download
3D PDB for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)
Download
SMILES for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1
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INCHI for NP0271329 (3-(docosanoyloxy)-2-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate)
InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45+
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View in JSmol
SynonymsNot Available
Chemical FormulaC57H100O8
Average Mass913.4190 Da
Monoisotopic Mass912.74182 Da
IUPAC Name3-(docosanoyloxy)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate
Traditional Name3-(docosanoyloxy)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl docosanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45+
InChI KeyHQKOKDBCUSEPCE-LIIAXHHNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aquilaria malaccensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Methoxyphenol
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Styrene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acid ester
    • 

  • Phenol
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP19.91ChemAxon
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity270.92 m³·mol⁻¹ChemAxon
Polarizability120.65 ųChemAxon
Number of Rings1ChemAxon
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 ID4772316  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5988101  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]