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Showing NP-Card for Coscinoderine D (NP0331848)

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Record Information
Version2.0
Created at2023-09-26 20:09:58 UTC
Updated at2024-09-03 04:17:12 UTC
NP-MRD IDNP0331848
Natural Product DOIhttps://doi.org/10.57994/0954
Secondary Accession NumbersNone
Natural Product Identification
Common NameCoscinoderine D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331848 (Coscinoderine D)


  Mrv2104 09262320092D          

 32 33  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  1  19   1
M  END
Download

3D MOL for NP0331848 (Coscinoderine D)

Download
3D SDF for NP0331848 (Coscinoderine D)

  Mrv2104 09262320092D          

 32 33  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 18 32  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
NP0331848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C[N+]1=C(CCC\C=C(/C)CCC2=C(C)CCCC2(C)C)C=CC(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C29H45NO2/c1-7-22(2)20-30-21-25(19-28(31)32)15-16-26(30)13-9-8-11-23(3)14-17-27-24(4)12-10-18-29(27,5)6/h11,15-16,21-22H,7-10,12-14,17-20H2,1-6H3/p+1/b23-11+

> <INCHI_KEY>
DSAAZACKPVTQLR-FOKLQQMPNA-O

> <FORMULA>
C29H46NO2

> <MOLECULAR_WEIGHT>
440.691

> <EXACT_MASS>
440.352306145

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.1996741507985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylbutyl)pyridin-1-ium

> <JCHEM_LOGP>
3.0801494388615867

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.140545335861433

> <JCHEM_POLAR_SURFACE_AREA>
41.18

> <JCHEM_REFRACTIVITY>
137.48789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylbutyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331848 (Coscinoderine D)
Download
PDB for NP0331848 (Coscinoderine D)
HEADER    PROTEIN                                 26-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-SEP-23         0                                  
HETATM    1  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.279  -7.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.725  -7.880   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      21.339  -9.240   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   18                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

Download
3D PDB for NP0331848 (Coscinoderine D)
Download
SMILES for NP0331848 (Coscinoderine D)
CCC(C)C[N+]1=C(CCC\C=C(/C)CCC2=C(C)CCCC2(C)C)C=CC(CC(O)=O)=C1
Download
INCHI for NP0331848 (Coscinoderine D)
InChI=1/C29H45NO2/c1-7-22(2)20-30-21-25(19-28(31)32)15-16-26(30)13-9-8-11-23(3)14-17-27-24(4)12-10-18-29(27,5)6/h11,15-16,21-22H,7-10,12-14,17-20H2,1-6H3/p+1/b23-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC29H46NO2
Average Mass440.6910 Da
Monoisotopic Mass440.35231 Da
IUPAC Name5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylbutyl)pyridin-1-ium
Traditional Name5-(carboxymethyl)-2-[(4E)-5-methyl-7-(2,6,6-trimethylcyclohex-1-en-1-yl)hept-4-en-1-yl]-1-(2-methylbutyl)pyridin-1-ium
CAS Registry NumberNot Available
SMILES
CCC(C)C[N+]1=C(CCC\C=C(/C)CCC2=C(C)CCCC2(C)C)C=CC(CC(O)=O)=C1
InChI Identifier
InChI=1/C29H45NO2/c1-7-22(2)20-30-21-25(19-28(31)32)15-16-26(30)13-9-8-11-23(3)14-17-27-24(4)12-10-18-29(27,5)6/h11,15-16,21-22H,7-10,12-14,17-20H2,1-6H3/p+1/b23-11+
InChI KeyDSAAZACKPVTQLR-FOKLQQMPNA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)hnktran@kiost.ac.krNot AvailableNot Available2023-09-26View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)hnktran@kiost.ac.krNot AvailableNot Available2023-09-26View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP3.08ChemAxon
pKa (Strongest Acidic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.18 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity137.49 m³·mol⁻¹ChemAxon
Polarizability55.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available