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Showing NP-Card for Cyanidin 3-(diferuloylsophoroside) 5-glucoside (NP0338592)

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Record Information
Version2.0
Created at2024-09-11 16:15:14 UTC
Updated at2024-09-11 16:15:14 UTC
NP-MRD IDNP0338592
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanidin 3-(diferuloylsophoroside) 5-glucoside
Description Based on a literature review very few articles have been published on Cyanidin 3-(diferuloylsophoroside) 5-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)


  Mrv2104 05262318472D          

 20 22  0  0  0  0            999 V2000
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
M  END
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3D MOL for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

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3D SDF for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)

  Mrv2104 05262318472D          

 20 22  0  0  0  0            999 V2000
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2

> <INCHI_IDENTIFIER>
InChI=1/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3

> <INCHI_KEY>
XVOGXJDOZKYLGW-UHFFFAOYNA-N

> <FORMULA>
C17H26N2O

> <MOLECULAR_WEIGHT>
274.408

> <EXACT_MASS>
274.204513465

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.34480890286849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-methyl-5-[(piperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one

> <JCHEM_LOGP>
3.1039816096666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.618215504132344

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.429516394790523

> <JCHEM_PKA_STRONGEST_BASIC>
8.824823477147573

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
84.12689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)
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PDB for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.788  -2.310   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   14                                                       
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   13                                                       
CONECT    8    7   15                                                       
CONECT    9    5   19                                                       
CONECT   10    6   19                                                       
CONECT   11   13   19                                                       
CONECT   12    2   14   18                                                  
CONECT   13    7   11   17                                                  
CONECT   14    3   12   16                                                  
CONECT   15    8   16   18                                                  
CONECT   16   14   15   17                                                  
CONECT   17   13   16   20                                                  
CONECT   18   12   15                                                       
CONECT   19    9   10   11                                                  
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)
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SMILES for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)
CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2
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INCHI for NP0338592 (Cyanidin 3-(diferuloylsophoroside) 5-glucoside)
InChI=1/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H26N2O
Average Mass274.4080 Da
Monoisotopic Mass274.20451 Da
IUPAC Name3-ethyl-2-methyl-5-[(piperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one
Traditional Name3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-1,5,6,7-tetrahydroindol-4-one
CAS Registry NumberNot Available
SMILES
CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2
InChI Identifier
InChI=1/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3
InChI KeyXVOGXJDOZKYLGW-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
logP3.1ChemAxon
pKa (Strongest Acidic)15.43ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.13 m³·mol⁻¹ChemAxon
Polarizability33.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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